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1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid ID: AN-8829
CAS:85721-33-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(N2CCNCC2)cc2n(C3CC3)cc(c(=O)c2c1)C(=O)O	2764
FORMULA: C17H18FN3O3
MASS: 331.3415
EXACT MASS: 331.1332197
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.6625     0.0000 
   O   3    6.1506     3.0000     0.0000 
   O   4    5.3518     1.7320     1.7321     0.0000 
   N   5    4.0693     3.0000     3.0000     3.4641     0.0000 
   N   6    2.0483     4.6483     6.3149     6.0692     3.5302     0.0000 
   N   7    3.5099     6.6255     8.2540     8.0692     5.3584     2.0000 
   C   8    4.6484     4.0000     3.6056     4.3589     1.0000     3.6625 
   C   9    5.6014     4.8916     3.9664     5.0195     1.9318     4.4311 
   C  10    4.9310     4.8916     4.5747     5.3535     1.9318     3.5460 
   C  11    3.0693     2.6457     3.6055     3.6055     1.0000     2.7152 
   C  12    4.6528     2.6457     2.0000     2.6457     1.0000     4.4272 
   C  13    2.7152     1.7320     3.4641     2.9999     1.7320     3.0693 
   C  14    2.7151     3.5080     4.6204     4.6263     1.7603     1.7701 
   C  15    1.7702     3.6691     5.3622     5.0692     2.7087     1.0000 
   C  16    3.0483     5.3505     6.6241     6.6214     3.6720     1.0000 
   C  17    1.7780     5.0726     7.0712     6.6307     4.4234     1.0000 
   C  18    4.4272     1.7320     1.7321     1.7320     1.7320     4.6528 
   C  19    3.5302     1.0000     2.6458     2.0000     2.0000     4.0692 
   C  20    3.6544     6.3067     7.6161     7.6146     4.6485     1.7321 
   C  21    2.6876     6.0726     8.0080     7.6226     5.2623     1.7321 
   C  22    1.7701     2.0073     4.3908     3.6230     2.6903     2.7151 
   C  23    1.0000     3.0489     5.2641     4.6401     3.0693     1.7701 
   C  24    5.2622     2.0000     1.0001     1.0000     2.6457     5.6380 
   H  25    4.0979     3.8859     3.9616     4.4916     1.0312     3.0425 
   H  26    5.8997     4.7783     3.4992     4.6991     1.9768     4.8922 
   H  27    6.1137     5.5102     4.4470     5.5908     2.5500     4.8099 
   H  28    5.3663     5.5102     5.1079     5.9554     2.5501     3.8151 
   H  29    4.4181     4.7783     4.8472     5.4389     1.9768     2.9405 
   H  30    5.2631     3.1408     1.7732     2.8292     1.4158     4.9377 
   H  31    3.2148     4.0532     4.8552     5.0497     1.8710     1.8858 
   H  32    3.0018     4.8810     6.0195     6.0766     3.0560     1.0812 
   H  33    3.6366     5.6731     6.6765     6.8305     3.6808     1.5968 
   H  34    1.6647     5.2196     7.4172     6.8458     4.8907     1.5967 
   H  35    1.1740     4.4964     6.6225     6.0892     4.1124     1.0812 
   H  36    4.0513     6.3976     7.4605     7.5994     4.4636     2.0296 
   H  37    4.2197     6.9250     8.1743     8.2181     5.1896     2.3451 
   H  38    3.1895     6.6595     8.6279     8.2274     5.8740     2.3451 
   H  39    2.4411     5.9991     8.1302     7.6132     5.5041     2.0296 
   H  40    1.8858     1.7865     4.5015     3.5019     3.1811     3.2147 
   H  41    4.0575     7.2410     8.8606     8.6892     5.9477     2.6201 
   H  42    6.6685     3.3533     0.6200     1.8397     3.6200     6.9128 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.2584     0.0000 
   C   9    5.8186     1.0000     0.0000 
   C  10    4.8310     1.0000     1.0000     0.0000 
   C  11    4.6514     1.7320     2.7320     2.3941     0.0000 
   C  12    6.3127     1.7320     2.3941     2.7320     1.7320     0.0000 
   C  13    5.0692     2.6457     3.6326     3.3858     1.0000     2.0000 
   C  14    3.6374     2.0074     2.9089     2.2230     1.0416     2.6799 
   C  15    3.0000     3.0489     3.9400     3.1924     1.8001     3.5321 
   C  16    1.7320     3.5264     4.1134     3.1412     3.0660     4.6492 
   C  17    1.7320     4.6381     5.4277     4.5457     3.5322     5.2642 
   C  18    6.6266     2.6457     3.3858     3.6326     2.0000     1.0000 
   C  19    6.0692     3.0000     3.8982     3.8982     1.7320     1.7320 
   C  20    1.0000     4.4220     4.9021     3.9051     4.0660     5.6339 
   C  21    1.0000     5.3507     6.0474     5.1036     4.4281     6.1511 
   C  22    4.6514     3.5081     4.5081     4.0992     1.7761     3.0416 
   C  23    3.6374     3.6691     4.6362     4.0202     2.0693     3.6766 
   C  24    7.6191     3.4641     4.0576     4.4641     2.9999     1.7320 
   H  25    4.6633     0.6200     1.5038     1.0313     1.3659     1.9850 
   H  26    6.3715     1.2648     0.6200     1.5967     2.9046     2.1649 
   H  27    6.0415     1.5967     0.6200     1.2648     3.3214     2.9878 
   H  28    4.8702     1.5968     1.2648     0.6200     2.9878     3.3214 
   H  29    4.2219     1.2648     1.5967     0.6200     2.1649     2.9046 
   H  30    6.7722     1.8397     2.2456     2.8015     2.2901     0.6201 
   H  31    3.5256     1.7865     2.5579     1.7427     1.4559     2.8620 
   H  32    2.3451     2.9174     3.5462     2.5969     2.4905     4.0378 
   H  33    2.0295     3.3670     3.8209     2.8240     3.2277     4.6787 
   H  34    2.0295     5.1780     5.9983     5.1364     3.9576     5.6819 
   H  35    2.3451     4.4508     5.3091     4.4927     3.1674     4.8881 
   H  36    1.5968     4.1136     4.4920     3.4926     4.0017     5.4622 
   H  37    1.0812     4.8912     5.2889     4.2893     4.6524     6.1828 
   H  38    1.0812     5.9348     6.6017     5.6425     5.0471     6.7687 
   H  39    1.5968     5.6919     6.4467     5.5324     4.6108     6.3427 
   H  40    5.0863     4.0532     5.0508     4.6910     2.3300     3.3912 
   H  41    0.6201     5.8042     6.3158     5.3199     5.2614     6.9104 
   H  42    8.8610     4.2100     4.5229     5.1697     4.2100     2.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7760     0.0000 
   C  15    2.0693     1.0416     0.0000 
   C  16    3.6672     2.0246     1.7321     0.0000 
   C  17    3.6785     2.6864     1.7321     1.7320     0.0000 
   C  18    1.7320     3.0415     3.6766     5.0659     5.3634     0.0000 
   C  19    1.0000     2.6902     3.0693     4.6454     4.6558     1.0000 
   C  20    4.6462     3.0245     2.6458     1.0000     2.0000     6.0659 
   C  21    4.6551     3.5022     2.6458     2.0000     1.0000     6.3165 
   C  22    1.0417     2.0693     1.8001     3.5321     3.0659     2.6799 
   C  23    1.8001     1.8000     1.0416     2.6864     2.0246     3.5321 
   C  24    2.6457     4.0415     4.6535     6.0659     6.3175     1.0000 
   H  25    2.3547     1.4128     2.4519     2.9332     4.0194     2.7603 
   H  26    3.7074     3.2715     4.3131     4.6517     5.8788     3.1614 
   H  27    4.2409     3.4013     4.4106     4.3817     5.8098     3.9850 
   H  28    3.9850     2.7002     3.6019     3.2601     4.8025     4.2409 
   H  29    3.1614     1.7554     2.6566     2.5236     3.9389     3.7074 
   H  30    2.6200     3.1710     4.0793     5.0766     5.8080     1.4158 
   H  31    2.3300     0.6200     1.4558     1.8116     2.8754     3.3912 
   H  32    3.1671     1.4526     1.4156     0.6200     2.0295     4.4869 
   H  33    3.9534     2.2085     2.1829     0.6200     2.3451     5.2060 
   H  34    3.9712     3.1927     2.1829     2.3450     0.6200     5.6914 
   H  35    3.1834     2.4477     1.4156     2.0295     0.6200     4.8985 
   H  36    4.6921     2.9731     2.8114     1.0813     2.5068     5.9864 
   H  37    5.2585     3.6113     3.2657     1.5968     2.5068     6.6509 
   H  38    5.2683     4.1137     3.2657     2.5068     1.5967     6.9352 
   H  39    4.7072     3.7624     2.8114     2.5068     1.0813     6.4131 
   H  40    1.4559     2.6892     2.3593     4.0839     3.4292     2.8620 
   H  41    5.6893     4.2409     3.6201     2.2901     2.2901     7.2415 
   H  42    4.0130     5.2310     5.9517     7.2391     7.6509     2.2901 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.6320     0.0000 
   C  21    5.6405     1.7321     0.0000 
   C  22    1.7603     4.4281     4.0659     0.0000 
   C  23    2.7087     3.5022     3.0245     1.0416     0.0000 
   C  24    1.7320     7.0659     7.2831     3.4922     4.4240     0.0000 
   H  25    2.9020     3.8534     4.7329     3.0999     3.1375     3.6737 
   H  26    3.8110     5.4745     6.5491     4.6569     4.9124     3.7113 
   H  27    4.5176     5.0873     6.3590     5.0948     5.1668     4.6156 
   H  28    4.5177     3.9000     5.2580     4.6561     4.4962     5.0512 
   H  29    3.8110     3.3102     4.4837     3.7504     3.5477     4.6123 
   H  30    2.2901     6.0426     6.6689     3.6616     4.2811     1.8397 
   H  31    3.1811     2.7783     3.5644     2.6893     2.3593     4.3807 
   H  32    4.1226     1.5968     2.5069     3.1673     2.4477     5.4861 
   H  33    4.8961     1.0812     2.5068     3.9576     3.1927     6.2004 
   H  34    4.9128     2.5068     1.0812     3.2276     2.2085     6.6149 
   H  35    4.1371     2.5069     1.5968     2.4905     1.4527     5.8289 
   H  36    5.6504     0.6200     2.3452     4.6107     3.7624     6.9820 
   H  37    6.2408     0.6199     2.0295     5.0471     4.1137     7.6505 
   H  38    6.2504     2.0295     0.6199     4.6523     3.6113     7.8999 
   H  39    5.6649     2.3452     0.6200     4.0017     2.9731     7.3527 
   H  40    1.8710     4.9444     4.4190     0.6199     1.4558     3.5457 
   H  41    6.6893     1.4158     1.4158     5.2614     4.2410     8.2351 
   H  42    3.1408     8.2323     8.5966     4.9002     5.8082     1.4158 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.8684     0.0000 
   H  27    2.0337     0.9499     0.0000 
   H  28    1.6371     1.8798     1.2153     0.0000 
   H  29    0.9473     2.1652     1.8797     0.9498     0.0000 
   H  30    2.2511     1.8716     2.7827     3.3397     3.0949     0.0000 
   H  31    1.1686     3.0064     2.9818     2.1520     1.2033     3.2669 
   H  32    2.3184     4.0666     3.8546     2.7875     1.9772     4.4580 
   H  33    2.8193     4.3949     4.0151     2.8410     2.2299     5.0454 
   H  34    4.5633     6.4301     6.3983     5.4107     4.5350     6.2473 
   H  35    3.8439     5.7116     5.7426     4.8220     3.9109     5.4574 
   H  36    3.5845     5.0844     4.6221     3.4156     2.9280     5.8210 
   H  37    4.3471     5.8801     5.4154     4.2060     3.7210     6.5674 
   H  38    5.3195     7.1176     6.8880     5.7595     5.0230     7.2828 
   H  39    5.0719     6.9198     6.7958     5.7334     4.9161     6.8890 
   H  40    3.6797     5.1579     5.6481     5.2574     4.3604     4.0042 
   H  41    5.2195     6.8837     6.5013     5.3089     4.7218     7.3585 
   H  42    4.5784     4.0264     4.9762     5.6906     5.4578     2.3715 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.1919     0.0000 
   H  33    1.8265     0.7971     0.0000 
   H  34    3.4405     2.6463     2.9531     0.0000 
   H  35    2.7618     2.1562     2.6463     0.7970     0.0000 
   H  36    2.6111     1.5279     0.7847     3.0557     2.9499     0.0000 
   H  37    3.3208     2.1652     1.5278     2.9498     3.0556     0.7971 
   H  38    4.1514     3.0557     2.9499     1.5278     2.1652     2.6463 
   H  39    3.9140     2.9499     3.0557     0.7847     1.5278     2.9533 
   H  40    3.3092     3.7535     4.5368     3.4922     2.8223     5.1651 
   H  41    4.0995     2.9098     2.4960     2.4960     2.9097     1.9203 
   H  42    5.4740     6.6360     7.2960     7.9803     7.1882     8.0801 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.1561     0.0000 
   H  39    2.6463     0.7970     0.0000 
   H  40    5.5596     4.9784     4.2768     0.0000 
   H  41    1.2046     1.2046     1.9203     5.6844     0.0000 
   H  42    8.7924     9.2161     8.7030     4.9602     9.4694     0.0000 




ATOMIC CHARGES
   F   1   -0.2035267295
   O   2   -0.2862884267
   O   3   -0.4770070440
   O   4   -0.2449413149
   N   5   -0.3425480515
   N   6   -0.3252131193
   N   7   -0.3130093093
   C   8    0.0346886373
   C   9   -0.0302314489
   C  10   -0.0302314489
   C  11    0.0549259445
   C  12    0.0231269131
   C  13    0.0488274236
   C  14   -0.0135985810
   C  15    0.0674366079
   C  16    0.0248321088
   C  17    0.0248321088
   C  18    0.1220106370
   C  19    0.2034483316
   C  20    0.0116905873
   C  21    0.0116905873
   C  22   -0.0117943016
   C  23    0.1451052374
   C  24    0.3419787433
   H  25    0.0527611508
   H  26    0.0285775759
   H  27    0.0285775759
   H  28    0.0285775759
   H  29    0.0285775759
   H  30    0.0818518225
   H  31    0.0657718981
   H  32    0.0476134133
   H  33    0.0476134133
   H  34    0.0476134133
   H  35    0.0476134133
   H  36    0.0439360998
   H  37    0.0439360998
   H  38    0.0439360998
   H  39    0.0439360998
   H  40    0.0654461674
   H  41    0.1220462591
   H  42    0.2954102538


BOND ANGLES
  24    3   42   C2   O3   HO    120.000
   8    5   11   C3  Nar  Car    120.001
   8    5   12   C3  Nar  Car    120.001
  11    5   12  Car  Nar  Car    119.999
  15    6   16  Car  Npl   C3    120.001
  15    6   17  Car  Npl   C3    120.006
  16    6   17   C3  Npl   C3    119.992
  20    7   21   C3   N3   C3    120.006
  20    7   41   C3   N3   HC    119.997
  21    7   41   C3   N3   HC    119.997
   5    8    9  Nar   C3   C3    149.999
   5    8   10  Nar   C3   C3    149.999
   5    8   25  Nar   C3   HC     74.998
   9    8   10   C3   C3   C3     60.001
   9    8   25   C3   C3   HC    135.003
  10    8   25   C3   C3   HC     75.002
   8    9   10   C3   C3   C3     59.999
   8    9   26   C3   C3   HC    100.005
   8    9   27   C3   C3   HC    159.993
  10    9   26   C3   C3   HC    160.004
  10    9   27   C3   C3   HC     99.994
  26    9   27   HC   C3   HC    100.002
   8   10    9   C3   C3   C3     59.999
   8   10   28   C3   C3   HC    160.002
   8   10   29   C3   C3   HC    100.005
   9   10   28   C3   C3   HC    100.003
   9   10   29   C3   C3   HC    160.004
  28   10   29   HC   C3   HC     99.993
   5   11   13  Nar  Car  Car    120.001
   5   11   14  Nar  Car  Car    119.120
  13   11   14  Car  Car  Car    120.879
   5   12   18  Nar  Car  Car    120.001
   5   12   30  Nar  Car   HC    120.002
  18   12   30  Car  Car   HC    119.997
  11   13   19  Car  Car  Car    120.001
  11   13   22  Car  Car  Car    120.884
  19   13   22  Car  Car  Car    119.116
  11   14   15  Car  Car  Car    119.563
  11   14   31  Car  Car   HC    120.214
  15   14   31  Car  Car   HC    120.223
   6   15   14  Npl  Car  Car    120.223
   6   15   23  Npl  Car  Car    120.219
  14   15   23  Car  Car  Car    119.558
   6   16   20  Npl   C3   C3    120.006
   6   16   32  Npl   C3   HC     79.999
   6   16   33  Npl   C3   HC    159.997
  20   16   32   C3   C3   HC    159.995
  20   16   33   C3   C3   HC     79.997
  32   16   33   HC   C3   HC     79.998
   6   17   21  Npl   C3   C3    120.006
   6   17   34  Npl   C3   HC    159.992
   6   17   35  Npl   C3   HC     79.996
  21   17   34   C3   C3   HC     80.002
  21   17   35   C3   C3   HC    159.997
  34   17   35   HC   C3   HC     79.996
  12   18   19  Car  Car  Car    120.001
  12   18   24  Car  Car   C2    120.001
  19   18   24  Car  Car   C2    119.999
   2   19   13   O2  Car  Car    120.001
   2   19   18   O2  Car  Car    120.001
  13   19   18  Car  Car  Car    119.999
   7   20   16   N3   C3   C3    119.994
   7   20   36   N3   C3   HC    160.007
   7   20   37   N3   C3   HC     79.998
  16   20   36   C3   C3   HC     79.999
  16   20   37   C3   C3   HC    160.008
  36   20   37   HC   C3   HC     80.009
   7   21   17   N3   C3   C3    119.995
   7   21   38   N3   C3   HC     80.003
   7   21   39   N3   C3   HC    160.003
  17   21   38   C3   C3   HC    160.002
  17   21   39   C3   C3   HC     80.002
  38   21   39   HC   C3   HC     80.000
  13   22   23  Car  Car  Car    119.554
  13   22   40  Car  Car   HC    120.218
  23   22   40  Car  Car   HC    120.228
   1   23   15    F  Car  Car    120.224
   1   23   22    F  Car  Car    120.213
  15   23   22  Car  Car  Car    119.563
   3   24    4   O3   C2   O2    119.998
   3   24   18   O3   C2  Car    120.001
   4   24   18   O2   C2  Car    120.001


TORSION ANGLES
  42    3   24    4      0.026
  42    3   24   18    179.974
  11    5    8    9    179.974
  11    5    8   10      0.026
  11    5    8   25      0.026
  12    5    8    9      0.026
  12    5    8   10    179.974
  12    5    8   25    179.974
   8    5   11   13    179.974
   8    5   11   14      0.026
  12    5   11   13      0.026
  12    5   11   14    179.974
   8    5   12   18    179.974
   8    5   12   30      0.026
  11    5   12   18      0.026
  11    5   12   30    179.974
  16    6   15   14      0.026
  16    6   15   23    179.974
  17    6   15   14    179.974
  17    6   15   23      0.026
  15    6   16   20    179.974
  15    6   16   32      0.026
  15    6   16   33      0.026
  17    6   16   20      0.026
  17    6   16   32    179.974
  17    6   16   33    179.974
  15    6   17   21    179.974
  15    6   17   34      0.026
  15    6   17   35      0.026
  16    6   17   21      0.026
  16    6   17   34    179.974
  16    6   17   35    179.974
  21    7   20   16      0.026
  21    7   20   36    179.974
  21    7   20   37    179.974
  41    7   20   16    179.974
  41    7   20   36      0.026
  41    7   20   37      0.026
  20    7   21   17      0.026
  20    7   21   38    179.974
  20    7   21   39    179.974
  41    7   21   17    179.974
  41    7   21   38      0.026
  41    7   21   39      0.026
   5    8    9   10    179.974
   5    8    9   26      0.026
   5    8    9   27    179.974
  10    8    9   10      0.026
  10    8    9   26    179.974
  10    8    9   27      0.026
  25    8    9   10      0.026
  25    8    9   26    179.974
  25    8    9   27      0.026
   5    8   10    9    179.974
   5    8   10   28    179.974
   5    8   10   29      0.026
   9    8   10    9      0.026
   9    8   10   28      0.026
   9    8   10   29    179.974
  25    8   10    9    179.974
  25    8   10   28    179.974
  25    8   10   29      0.026
   8    9   10    8      0.026
   8    9   10   28    179.974
   8    9   10   29      0.026
  26    9   10    8      0.026
  26    9   10   28    179.974
  26    9   10   29      0.026
  27    9   10    8    179.974
  27    9   10   28      0.026
  27    9   10   29    179.974
   5   11   13   19      0.026
   5   11   13   22    179.974
  14   11   13   19    179.974
  14   11   13   22      0.026
   5   11   14   15    179.974
   5   11   14   31      0.026
  13   11   14   15      0.026
  13   11   14   31    179.974
   5   12   18   19      0.026
   5   12   18   24    179.974
  30   12   18   19    179.974
  30   12   18   24      0.026
  11   13   19    2    179.974
  11   13   19   18      0.026
  22   13   19    2      0.026
  22   13   19   18    179.974
  11   13   22   23      0.026
  11   13   22   40    179.974
  19   13   22   23    179.974
  19   13   22   40      0.026
  11   14   15    6    179.974
  11   14   15   23      0.026
  31   14   15    6      0.026
  31   14   15   23    179.974
   6   15   23    1      0.026
   6   15   23   22    179.974
  14   15   23    1    179.974
  14   15   23   22      0.026
   6   16   20    7      0.026
   6   16   20   36    179.974
   6   16   20   37    179.974
  32   16   20    7    179.974
  32   16   20   36      0.026
  32   16   20   37      0.026
  33   16   20    7    179.974
  33   16   20   36      0.026
  33   16   20   37      0.026
   6   17   21    7      0.026
   6   17   21   38    179.974
   6   17   21   39    179.974
  34   17   21    7    179.974
  34   17   21   38      0.026
  34   17   21   39      0.026
  35   17   21    7    179.974
  35   17   21   38      0.026
  35   17   21   39      0.026
  12   18   19    2    179.974
  12   18   19   13      0.026
  24   18   19    2      0.026
  24   18   19   13    179.974
  12   18   24    3      0.026
  12   18   24    4    179.974
  19   18   24    3    179.974
  19   18   24    4      0.026
  13   22   23    1    179.974
  13   22   23   15      0.026
  40   22   23    1      0.026
  40   22   23   15    179.974