Sign In Join Free

Products Information

6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4-one
6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4-one ID: AN-14777
CAS:56287-74-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:FCc1n(c2c(cccc2)C)c(=O)c2c(n1)ccc(N)c2	2040
FORMULA: C16H14FN3O
MASS: 283.3003
EXACT MASS: 283.1120903
INTERATOMIC DISTANCES

              F   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.3589     0.0000 
   N   3    2.6458     1.7320     0.0000 
   N   4    2.0000     3.0000     1.7320     0.0000 
   N   5    6.0693     3.6625     4.4272     4.0693     0.0000 
   C   6    3.0000     2.0000     1.0001     2.6458     5.2623     0.0000 
   C   7    3.6056     1.7320     1.7320     1.7320     2.7152     2.6458 
   C   8    1.7321     2.6457     1.0000     1.0000     4.6528     1.7321 
   C   9    3.4641     1.0000     1.0000     2.0000     3.5302     1.7321 
   C  10    3.0000     2.6457     2.0000     1.0000     3.0693     3.0000 
   C  11    2.6457     3.0000     1.7321     3.0000     6.1506     1.0000 
   C  12    4.6265     2.0073     2.6799     2.6903     1.7701     3.4923 
   C  13    4.0000     1.7321     1.7321     3.4641     5.3519     1.0000 
   C  14    3.6231     3.5081     3.0416     1.7603     2.7152     4.0416 
   C  15    1.0000     3.4641     1.7321     1.7321     5.6381     2.0000 
   C  16    5.0693     3.0489     3.5321     3.0693     1.0000     4.4241 
   C  17    3.4641     3.6055     2.6458     4.0000     6.9942     1.7320 
   C  18    4.6402     3.6691     3.6766     2.7087     1.7702     4.6536 
   C  19    1.7320     3.6056     2.0000     2.6458     6.3149     1.7320 
   C  20    4.5826     2.6458     2.6458     4.3589     6.3034     1.7320 
   C  21    4.3589     3.4641     3.0000     4.5826     7.0619     2.0000 
   H  22    5.0498     1.7865     2.8620     3.1811     1.8858     3.5458 
   H  23    4.3433     1.2347     1.8397     3.5191     4.8970     1.4158 
   H  24    3.5020     4.0532     3.3912     1.8710     3.2148     4.3808 
   H  25    1.0812     3.8917     2.1829     2.3451     6.2477     2.1943 
   H  26    1.5967     3.1022     1.4156     2.0295     5.6608     1.4332 
   H  27    3.5191     4.2100     3.1408     4.3433     7.5385     2.2900 
   H  28    5.0701     4.2751     4.2806     3.2062     1.8859     5.2634 
   H  29    1.5200     3.1879     1.4956     2.0403     5.7152     1.5200 
   H  30    1.2346     4.0601     2.3716     2.6009     6.4925     2.2901 
   H  31    2.1114     4.0751     2.5559     3.2567     6.9182     2.1114 
   H  32    5.1927     2.8292     3.1408     4.8708     6.4767     2.2901 
   H  33    4.8707     4.0130     3.6200     5.1927     7.6401     2.6199 
   H  34    6.4048     4.2660     4.9389     4.4154     0.6200     5.8072 
   H  35    6.3989     3.5456     4.5402     4.4087     0.6200     5.2991 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.0000     1.7320     1.7320     0.0000 
   C  11    3.4641     2.0000     2.6458     3.6055     0.0000 
   C  12    1.0417     3.0416     1.7603     1.7761     4.3908     0.0000 
   C  13    3.0000     2.6458     2.0000     3.6056     1.7320     3.6231 
   C  14    1.7761     2.6799     2.6903     1.0417     4.6204     2.0694 
   C  15    3.0000     1.0001     2.6458     2.6458     1.7320     4.0416 
   C  16    1.8001     3.6766     2.7087     2.0693     5.2641     1.0416 
   C  17    4.3589     3.0000     3.4641     4.5826     1.0000     5.2242 
   C  18    2.0693     3.5321     3.0693     1.8001     5.3622     1.8001 
   C  19    3.6055     1.7321     3.0000     3.4641     1.0000     4.6204 
   C  20    4.0000     3.4641     3.0000     4.5826     2.0000     4.5978 
   C  21    4.5826     3.6056     3.6055     5.0000     1.7320     5.3125 
   H  22    1.4559     3.3912     1.8710     2.3300     4.5015     0.6199 
   H  23    2.7430     2.8292     1.7732     3.4849     2.2901     3.2185 
   H  24    2.3300     2.8620     3.1811     1.4559     4.8552     2.6893 
   H  25    3.5888     1.5968     3.1512     3.2656     1.6279     4.6283 
   H  26    2.9561     1.0813     2.4059     2.8113     1.1266     3.9786 
   H  27    4.8707     3.3533     4.0130     5.0104     1.4157     5.7713 
   H  28    2.6893     4.0814     3.6893     2.3594     5.9511     2.3594 
   H  29    3.0148     1.1121     2.4825     2.8441     1.1766     4.0409 
   H  30    3.8242     1.8397     3.3533     3.5191     1.6200     4.8617 
   H  31    4.2047     2.3521     3.5505     4.0841     1.1766     5.2093 
   H  32    4.3433     4.0131     3.3533     5.0104     2.6200     4.8313 
   H  33    5.1927     4.2100     4.2100     5.6199     2.2900     5.9005 
   H  34    3.2095     5.0819     4.0781     3.4254     6.6698     2.3301 
   H  35    2.8972     4.8890     3.5860     3.4179     6.2317     1.8698 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6265     0.0000 
   C  15    3.0000     3.4923     0.0000 
   C  16    4.6402     1.8001     4.6536     0.0000 
   C  17    2.0000     5.6064     2.6457     6.1488     0.0000 
   C  18    5.0693     1.0416     4.4241     1.0416     6.3159     0.0000 
   C  19    2.6457     4.3908     1.0000     5.3622     1.7320     5.2641 
   C  20    1.0000     5.6113     3.6055     5.6239     1.7320     6.0693 
   C  21    1.7320     6.0416     3.4641     6.3060     1.0000     6.6282 
   H  22    3.5020     2.6893     4.3808     1.4558     5.2578     2.3593 
   H  23    0.6201     4.4631     3.3533     4.2555     2.6200     4.7876 
   H  24    5.0498     0.6199     3.5458     2.3593     5.8535     1.4558 
   H  25    3.1671     4.1032     0.6199     5.2667     2.3875     5.0429 
   H  26    2.4267     3.7552     0.6200     4.7046     2.0783     4.6113 
   H  27    2.6199     6.0136     2.8291     6.6691     0.6200     6.7761 
   H  28    5.6893     1.4559     4.9367     1.4559     6.9133     0.6201 
   H  29    2.5121     3.7761     0.5572     4.7550     2.1114     4.6441 
   H  30    3.2380     4.3589     0.8743     5.5139     2.2901     5.2981 
   H  31    2.9083     5.0067     1.5679     5.9720     1.5200     5.8841 
   H  32    1.4158     6.0212     4.2100     5.8708     2.2901     6.4005 
   H  33    2.2900     6.6615     4.0130     6.9029     1.4158     7.2431 
   H  34    5.9407     2.8971     6.0489     1.4157     7.5376     1.8698 
   H  35    5.2718     3.2096     5.8870     1.4158     7.0214     2.3302 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.0000     0.0000 
   C  21    2.6457     1.0000     0.0000 
   H  22    4.8552     4.4323     5.2283     0.0000 
   H  23    3.1408     1.4158     2.2901     3.0199     0.0000 
   H  24    4.5015     6.0159     6.3696     3.3092     4.9405     0.0000 
   H  25    0.6592     3.6167     3.3039     4.9399     3.6052     4.1318 
   H  26    0.6592     2.9898     2.8556     4.2380     2.8284     3.8984 
   H  27    1.8396     2.2900     1.4158     5.8341     3.2400     6.2132 
   H  28    5.8094     6.6893     7.2429     2.8788     5.4047     1.6658 
   H  29    0.6200     3.0634     2.9083     4.3084     2.9171     3.9055 
   H  30    0.6200     3.6200     3.2380     5.1603     3.7058     4.3836 
   H  31    0.6200     3.0634     2.5121     5.4178     3.4625     5.1032 
   H  32    3.6200     0.6200     1.4158     4.5910     1.6200     6.4597 
   H  33    3.1407     1.4157     0.6200     5.7910     2.8059     6.9874 
   H  34    6.7763     6.9008     7.6409     2.4983     5.4993     3.3139 
   H  35    6.4902     6.1853     7.0008     1.7749     4.7695     3.7460 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.4458     2.3361     0.0000 
   H  28    5.5512     5.1626     7.3620     0.0000 
   H  29    0.7086     0.0893     2.3470     5.1906     0.0000 
   H  30    0.2558     0.9599     2.2900     5.8070     0.8768     0.0000 
   H  31    1.0657     1.2767     1.4244     6.4285     1.2400     0.8768 
   H  32    4.2354     3.5973     2.8059     7.0189     3.6727     4.2400 
   H  33    3.7988     3.4161     1.6200     7.8586     3.4624     3.7058 
   H  34    6.6652     6.1182     8.0692     1.7749     6.1674     6.9146 
   H  35    6.4833     5.8473     7.5889     2.4984     5.9086     6.7206 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    3.6727     0.0000 
   H  33    2.9170     1.6199     0.0000 
   H  34    7.3871     7.0865     8.2251     0.0000 
   H  35    7.0784     6.3011     7.5581     1.0739     0.0000 



ATOMIC CHARGES
   F   1   -0.2408094042
   O   2   -0.2665630419
   N   3   -0.2620176897
   N   4   -0.2304699592
   N   5   -0.3579414597
   C   6    0.0541183232
   C   7    0.0669764948
   C   8    0.1485352079
   C   9    0.2663973019
   C  10    0.0783939759
   C  11   -0.0264723283
   C  12   -0.0266461752
   C  13   -0.0374368971
   C  14   -0.0337652329
   C  15    0.1481547704
   C  16    0.0253958266
   C  17   -0.0568762152
   C  18   -0.0390035283
   C  19   -0.0377490909
   C  20   -0.0597852970
   C  21   -0.0613837013
   H  22    0.0644112103
   H  23    0.0638291791
   H  24    0.0639485706
   H  25    0.0696668493
   H  26    0.0696668493
   H  27    0.0620838858
   H  28    0.0636533781
   H  29    0.0278175065
   H  30    0.0278175065
   H  31    0.0278175065
   H  32    0.0618219281
   H  33    0.0617679059
   H  34    0.1423229219
   H  35    0.1423229219


BOND ANGLES
   6    3    8  Car  Nar  Car    119.998
   6    3    9  Car  Nar  Car    120.001
   8    3    9  Car  Nar  Car    120.001
   8    4   10  Car  Nar  Car    119.999
  16    5   34  Car  Npl   HC    119.990
  16    5   35  Car  Npl   HC    120.002
  34    5   35   HC  Npl   HC    120.008
   3    6   11  Nar  Car  Car    120.001
   3    6   13  Nar  Car  Car    119.998
  11    6   13  Car  Car  Car    120.001
   9    7   10  Car  Car  Car    120.001
   9    7   12  Car  Car  Car    119.116
  10    7   12  Car  Car  Car    120.884
   3    8    4  Nar  Car  Nar    120.001
   3    8   15  Nar  Car   C3    119.998
   4    8   15  Nar  Car   C3    120.001
   2    9    3   O2  Car  Nar    120.001
   2    9    7   O2  Car  Car    120.001
   3    9    7  Nar  Car  Car    119.999
   4   10    7  Nar  Car  Car    120.001
   4   10   14  Nar  Car  Car    119.116
   7   10   14  Car  Car  Car    120.884
   6   11   17  Car  Car  Car    119.999
   6   11   19  Car  Car   C3    120.001
  17   11   19  Car  Car   C3    120.001
   7   12   16  Car  Car  Car    119.554
   7   12   22  Car  Car   HC    120.218
  16   12   22  Car  Car   HC    120.228
   6   13   20  Car  Car  Car    120.001
   6   13   23  Car  Car   HC    119.997
  20   13   23  Car  Car   HC    120.002
  10   14   18  Car  Car  Car    119.554
  10   14   24  Car  Car   HC    120.218
  18   14   24  Car  Car   HC    120.228
   1   15    8    F   C3  Car    119.998
   1   15   25    F   C3   HC     79.995
   1   15   26    F   C3   HC    160.004
   8   15   25  Car   C3   HC    160.007
   8   15   26  Car   C3   HC     79.998
  25   15   26   HC   C3   HC     80.009
   5   16   12  Npl  Car  Car    120.213
   5   16   18  Npl  Car  Car    120.224
  12   16   18  Car  Car  Car    119.563
  11   17   21  Car  Car  Car    120.001
  11   17   27  Car  Car   HC    119.998
  21   17   27  Car  Car   HC    120.002
  14   18   16  Car  Car  Car    119.563
  14   18   28  Car  Car   HC    120.217
  16   18   28  Car  Car   HC    120.221
  11   19   29  Car   C3   HC     90.000
  11   19   30  Car   C3   HC    179.974
  11   19   31  Car   C3   HC     90.000
  29   19   30   HC   C3   HC     90.000
  29   19   31   HC   C3   HC    179.974
  30   19   31   HC   C3   HC     90.000
  13   20   21  Car  Car  Car    119.999
  13   20   32  Car  Car   HC    120.001
  21   20   32  Car  Car   HC    120.001
  17   21   20  Car  Car  Car    120.001
  17   21   33  Car  Car   HC    120.002
  20   21   33  Car  Car   HC    119.998


TORSION ANGLES
   8    3    6   11      0.026
   8    3    6   13    179.974
   9    3    6   11    179.974
   9    3    6   13      0.026
   6    3    8    4    179.974
   6    3    8   15      0.026
   9    3    8    4      0.026
   9    3    8   15    179.974
   6    3    9    2      0.026
   6    3    9    7    179.974
   8    3    9    2    179.974
   8    3    9    7      0.026
  10    4    8    3      0.026
  10    4    8   15    179.974
   8    4   10    7      0.026
   8    4   10   14    179.974
  34    5   16   12    179.974
  34    5   16   18      0.026
  35    5   16   12      0.026
  35    5   16   18    179.974
   3    6   11   17    179.974
   3    6   11   19      0.026
  13    6   11   17      0.026
  13    6   11   19    179.974
   3    6   13   20    179.974
   3    6   13   23      0.026
  11    6   13   20      0.026
  11    6   13   23    179.974
  10    7    9    2    179.974
  10    7    9    3      0.026
  12    7    9    2      0.026
  12    7    9    3    179.974
   9    7   10    4      0.026
   9    7   10   14    179.974
  12    7   10    4    179.974
  12    7   10   14      0.026
   9    7   12   16    179.974
   9    7   12   22      0.026
  10    7   12   16      0.026
  10    7   12   22    179.974
   3    8   15    1    179.974
   3    8   15   25      0.026
   3    8   15   26      0.026
   4    8   15    1      0.026
   4    8   15   25    179.974
   4    8   15   26    179.974
   4   10   14   18    179.974
   4   10   14   24      0.026
   7   10   14   18      0.026
   7   10   14   24    179.974
   6   11   17   21      0.026
   6   11   17   27    179.974
  19   11   17   21    179.974
  19   11   17   27      0.026
   6   11   19   29      0.026
   6   11   19   30    180.000
   6   11   19   31    179.974
  17   11   19   29    179.974
  17   11   19   30    180.000
  17   11   19   31      0.026
   7   12   16    5    179.974
   7   12   16   18      0.026
  22   12   16    5      0.026
  22   12   16   18    179.974
   6   13   20   21      0.026
   6   13   20   32    179.974
  23   13   20   21    179.974
  23   13   20   32      0.026
  10   14   18   16      0.026
  10   14   18   28    179.974
  24   14   18   16    179.974
  24   14   18   28      0.026
   5   16   18   14    179.974
   5   16   18   28      0.026
  12   16   18   14      0.026
  12   16   18   28    179.974
  11   17   21   20      0.026
  11   17   21   33    179.974
  27   17   21   20    179.974
  27   17   21   33      0.026
  13   20   21   17      0.026
  13   20   21   33    179.974
  32   20   21   17    179.974
  32   20   21   33      0.026