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5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one ID: AN-49559
CAS:1622-62-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(C2=NCC(=O)N(c3c2cc([N+](=O)[O-])cc3)C)cccc1	3380
FORMULA: C16H12FN3O3
MASS: 313.2832
EXACT MASS: 313.0862695
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.8835     0.0000 
   O   3    2.6792     6.3120     0.0000 
   O   4    1.5622     6.2568     1.7320     0.0000 
   N   5    3.4203     1.6934     4.6190     4.6643     0.0000 
   N   6    2.9982     2.6579     5.3020     4.5576     2.2469     0.0000 
   N   7    1.6823     5.7248     0.9999     1.0000     4.0604     4.4226 
   C   8    1.6574     3.2295     3.5322     3.0660     1.8019     1.8019 
   C   9    2.4845     2.6579     3.6785     3.6672     1.0000     2.2469 
   C  10    2.0000     3.2296     4.3549     3.5580     2.2470     1.0000 
   C  11    0.7181     4.2550     2.6864     2.0246     2.7323     2.6541 
   C  12    3.7359     1.6934     5.7470     5.2563     1.8019     0.9999 
   C  13    2.7578     3.3377     3.0659     3.5321     1.6782     3.2822 
   C  14    3.8939     1.0000     5.4783     5.2977     1.0000     1.8019 
   C  15    1.7321     4.1968     4.3826     3.2205     3.2296     1.6935 
   C  16    1.3679     4.7255     1.7320     1.7320     3.0610     3.5771 
   C  17    2.3323     4.3388     2.0245     2.6863     2.6513     3.8304 
   C  18    4.1688     1.8677     4.8616     5.2308     1.0001     3.2296 
   C  19    1.0000     4.9317     3.6488     2.2939     3.7087     2.6196 
   C  20    2.6458     4.5921     5.3237     4.0240     3.9354     1.9343 
   C  21    1.7321     5.8741     4.0689     2.4442     4.7049     3.4249 
   C  22    3.0000     5.5920     5.6200     4.1115     4.8855     2.9341 
   C  23    2.6458     6.1628     5.0687     3.4344     5.2147     3.5502 
   H  24    0.2495     4.6703     2.8754     1.8116     3.2407     2.7488 
   H  25    4.0293     2.0902     6.2090     5.5813     2.4219     1.0528 
   H  26    4.3456     1.3294     6.2743     5.8549     2.0318     1.5816 
   H  27    3.3764     3.2671     3.4292     4.0840     1.7511     3.6768 
   H  28    2.8173     4.7920     1.8116     2.8754     3.1311     4.4446 
   H  29    4.5668     1.3365     5.4488     5.7249     1.1766     3.1929 
   H  30    4.6803     2.2086     5.1054     5.6428     1.6200     3.8433 
   H  31    3.8302     2.4412     4.2835     4.7661     1.1766     3.3815 
   H  32    3.1408     4.3072     5.7983     4.5809     3.8794     1.6997 
   H  33    1.8396     6.3474     3.8114     2.1049     5.0815     3.9788 
   H  34    3.6200     5.9202     6.2348     4.7051     5.3505     3.2825 
   H  35    3.1408     6.7762     5.4154     3.7231     5.8321     4.1528 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.7153     0.0000 
   C   9    3.0693     1.0000     0.0000 
   C  10    3.4474     1.0000     1.8019     0.0000 
   C  11    1.7702     1.0416     1.7760     1.6782     0.0000 
   C  12    4.9616     2.2469     2.2469     1.8019     3.2535     0.0000 
   C  13    2.7152     1.7761     1.0417     2.7324     2.0693     3.2535 
   C  14    4.8219     2.2470     1.8019     2.2470     3.2822     1.0000 
   C  15    3.3978     1.6934     2.6579     1.0000     1.8010     2.6579 
   C  16    1.0000     1.8002     2.0694     2.6513     1.0416     4.0245 
   C  17    1.7701     2.0694     1.8002     3.0610     1.8001     4.0245 
   C  18    4.4879     2.6580     1.6935     3.2297     3.4538     2.6580 
   C  19    2.6491     1.9341     2.9201     1.7320     1.4468     3.5241 
   C  20    4.3281     2.6196     3.5241     1.7320     2.7967     2.9202 
   C  21    3.1109     2.9341     3.9173     2.6457     2.3497     4.3860 
   C  22    4.6252     3.4249     4.3860     2.6457     3.3539     3.9173 
   C  23    4.1067     3.5501     4.5497     3.0000     3.1779     4.5497 
   H  24    1.8859     1.4559     2.3300     1.7511     0.6200     3.4940 
   H  25    5.3774     2.6777     2.8184     2.0319     3.6277     0.6199 
   H  26    5.5227     2.8184     2.6777     2.4219     3.8418     0.6200 
   H  27    3.2148     2.3301     1.4559     3.2408     2.6893     3.4941 
   H  28    1.8858     2.6893     2.3594     3.6806     2.3593     4.6024 
   H  29    5.0283     2.9736     2.0903     3.3815     3.8644     2.4609 
   H  30    4.8385     3.2305     2.2428     3.8433     3.9622     3.2305 
   H  31    3.9708     2.4609     1.4612     3.1930     3.1131     2.9736 
   H  32    4.8129     2.8187     3.6244     1.8396     3.1873     2.6138 
   H  33    2.9146     3.2825     4.2280     3.1407     2.5361     4.9174 
   H  34    5.2415     3.9788     4.9174     3.1407     3.9638     4.2280 
   H  35    4.4876     4.1528     5.1528     3.6200     3.7213     5.1527 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6541     0.0000 
   C  15    3.4538     3.2296     0.0000 
   C  16    1.8002     3.8304     2.8382     0.0000 
   C  17    1.0417     3.5771     3.5252     1.0416     0.0000 
   C  18    1.8010     1.6935     4.1969     3.5253     2.8383     0.0000 
   C  19    3.4637     3.9353     1.0000     2.3401     3.2344     4.5921 
   C  20    4.3956     3.7088     1.0000     3.8289     4.5221     4.9319 
   C  21    4.4114     4.8855     1.7321     3.0826     4.0644     5.5921 
   C  22    5.1753     4.7049     1.7320     4.3228     5.1484     5.8742 
   C  23    5.1820     5.2147     2.0001     4.0135     4.9539     6.1629 
   H  24    2.6893     3.6768     1.5127     1.4559     2.3593     4.0221 
   H  25    3.8418     1.5816     2.7218     4.4774     4.5664     3.2638 
   H  26    3.6277     1.0528     3.2638     4.5665     4.4774     2.7218 
   H  27    0.6200     2.7488     4.0221     2.3594     1.4560     1.5127 
   H  28    1.4559     4.0931     4.1200     1.4558     0.6200     3.1596 
   H  29    2.3829     1.4611     4.3767     4.0480     3.4245     0.6199 
   H  30    2.1244     2.2428     4.8033     3.9150     3.1139     0.6200 
   H  31    1.2560     2.0903     4.1037     3.0392     2.2699     0.6201 
   H  32    4.5719     3.4991     1.4158     4.2290     4.8261     4.8778 
   H  33    4.5965     5.3505     2.2901     3.0867     4.1140     5.9203 
   H  34    5.7438     5.0815     2.2900     4.9403     5.7536     6.3475 
   H  35    5.7536     5.8321     2.6200     4.4976     5.4700     6.7763 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0001     2.0000     0.0000 
   C  22    2.0000     1.0000     1.7320     0.0000 
   C  23    1.7321     1.7321     1.0000     1.0000     0.0000 
   H  24    0.8866     2.4519     1.7343     2.8694     2.5946     0.0000 
   H  25    3.6689     2.7631     4.4431     3.7302     4.4686     3.7811 
   H  26    4.1426     3.4542     4.9949     4.4405     5.1213     4.1055 
   H  27    4.0774     4.9399     5.0299     5.7513     5.7902     3.3093 
   H  28    3.7641     5.1192     4.5383     5.7125     5.4616     2.8788 
   H  29    4.8853     5.0166     5.8811     5.9906     6.3717     4.3982 
   H  30    5.1612     5.5503     6.1595     6.4889     6.7582     4.5496 
   H  31    4.3677     4.9242     5.3594     5.8218     6.0109     3.7118 
   H  32    2.2901     0.6201     2.6200     1.4158     2.2901     2.9271 
   H  33    1.4158     2.6200     0.6200     2.2901     1.4158     1.9238 
   H  34    2.6200     1.4157     2.2900     0.6200     1.4158     3.4881 
   H  35    2.2901     2.2900     1.4157     1.4157     0.6199     3.1199 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7731     0.0000 
   H  27    4.1055     3.7811     0.0000 
   H  28    5.1573     5.0309     1.6658     0.0000 
   H  29    3.0273     2.3889     2.1314     3.7705     0.0000 
   H  30    3.8243     3.2320     1.6763     3.3314     0.8768     0.0000 
   H  31    3.5930     3.1430     0.8954     2.5531     1.2400     0.8768 
   H  32    2.3465     3.0854     5.0743     5.4378     4.8857     5.4971 
   H  33    5.0118     5.5325     5.2156     4.5256     6.2556     6.4633 
   H  34    3.9597     4.7048     6.3088     6.3231     6.4217     6.9660 
   H  35    5.0483     5.7166     6.3662     5.9530     6.9907     7.3690 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    4.9482     0.0000 
   H  33    5.6333     3.2400     0.0000 
   H  34    6.3333     1.6200     2.8060     0.0000 
   H  35    6.6132     2.8059     1.6201     1.6200     0.0000 



ATOMIC CHARGES
   F   1   -0.2048011094
   O   2   -0.2732380094
   O   3   -0.5760390987
   O   4    0.0414411877
   N   5   -0.2723182865
   N   6   -0.2732639341
   N   7    0.0796141148
   C   8    0.0283917556
   C   9    0.0455839580
   C  10    0.0779536565
   C  11    0.0265343071
   C  12    0.1169489922
   C  13   -0.0332347265
   C  14    0.2409747073
   C  15    0.0357457326
   C  16    0.2738919300
   C  17    0.0173792561
   C  18    0.0083585427
   C  19    0.1325391040
   C  20   -0.0498029265
   C  21   -0.0257945824
   C  22   -0.0609653792
   C  23   -0.0590094036
   H  24    0.0692403911
   H  25    0.0604688247
   H  26    0.0604688247
   H  27    0.0638405877
   H  28    0.0685758210
   H  29    0.0432551592
   H  30    0.0432551592
   H  31    0.0432551592
   H  32    0.0624964720
   H  33    0.0646306473
   H  34    0.0617787648
   H  35    0.0618444010


BOND ANGLES
   9    5   14  Car  Nam   C2    128.571
   9    5   18  Car  Nam   C3    115.718
  14    5   18   C2  Nam   C3    115.711
  10    6   12   C2   N2   C3    128.579
   3    7    4   O-  Ntr   O2    120.001
   3    7   16   O-  Ntr  Car    120.004
   4    7   16   O2  Ntr  Car    119.995
   9    8   10  Car  Car   C2    128.573
   9    8   11  Car  Car  Car    120.879
  10    8   11   C2  Car  Car    110.548
   5    9    8  Nam  Car  Car    128.573
   5    9   13  Nam  Car  Car    110.543
   8    9   13  Car  Car  Car    120.884
   6   10    8   N2   C2  Car    128.565
   6   10   15   N2   C2  Car    115.718
   8   10   15  Car   C2  Car    115.717
   8   11   16  Car  Car  Car    119.566
   8   11   24  Car  Car   HC    120.214
  16   11   24  Car  Car   HC    120.221
   6   12   14   N2   C3   C2    128.569
   6   12   25   N2   C3   HC     77.148
   6   12   26   N2   C3   HC    154.293
  14   12   25   C2   C3   HC    154.283
  14   12   26   C2   C3   HC     77.138
  25   12   26   HC   C3   HC     77.145
   9   13   17  Car  Car  Car    119.556
   9   13   27  Car  Car   HC    120.218
  17   13   27  Car  Car   HC    120.225
   2   14    5   O2   C2  Nam    115.717
   2   14   12   O2   C2   C3    115.713
   5   14   12  Nam   C2   C3    128.571
  10   15   19   C2  Car  Car    119.996
  10   15   20   C2  Car  Car    120.004
  19   15   20  Car  Car  Car    120.000
   7   16   11  Ntr  Car  Car    120.226
   7   16   17  Ntr  Car  Car    120.219
  11   16   17  Car  Car  Car    119.555
  13   17   16  Car  Car  Car    119.560
  13   17   28  Car  Car   HC    120.215
  16   17   28  Car  Car   HC    120.225
   5   18   29  Nam   C3   HC     89.998
   5   18   30  Nam   C3   HC    179.974
   5   18   31  Nam   C3   HC     89.995
  29   18   30   HC   C3   HC     90.009
  29   18   31   HC   C3   HC    179.974
  30   18   31   HC   C3   HC     89.998
   1   19   15    F  Car  Car    120.008
   1   19   21    F  Car  Car    119.997
  15   19   21  Car  Car  Car    119.994
  15   20   22  Car  Car  Car    120.004
  15   20   32  Car  Car   HC    119.993
  22   20   32  Car  Car   HC    120.003
  19   21   23  Car  Car  Car    120.005
  19   21   33  Car  Car   HC    119.992
  23   21   33  Car  Car   HC    120.002
  20   22   23  Car  Car  Car    120.001
  20   22   34  Car  Car   HC    120.000
  23   22   34  Car  Car   HC    119.999
  21   23   22  Car  Car  Car    119.995
  21   23   35  Car  Car   HC    120.008
  22   23   35  Car  Car   HC    119.997


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