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4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one ID: AN-1474
CAS:16439-95-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1Nc2c(N=C(C1)c1ccccc1)cccc2	177746
FORMULA: C15H12N2O
MASS: 236.2686
EXACT MASS: 236.0949630
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.6934     0.0000 
   N   3    3.2296     2.2470     0.0000 
   C   4    2.6580     2.2470     1.0000     0.0000 
   C   5    1.6934     1.8019     1.8019     1.0000     0.0000 
   C   6    2.6580     1.0001     1.8020     2.2470     2.2470     0.0000 
   C   7    3.2296     1.8020     1.0001     1.8020     2.2470     1.0000 
   C   8    3.3656     3.2296     1.6934     1.0000     1.6934     3.2296 
   C   9    1.0000     1.0000     2.2470     1.8020     1.0000     1.8020 
   C  10    3.3377     1.6782     2.7323     3.2822     3.2535     1.0416 
   C  11    4.2550     2.7324     1.6782     2.6541     3.2535     1.7761 
   C  12    3.3652     3.7088     2.6195     1.7320     1.9342     3.9354 
   C  13    4.3120     3.9353     1.9342     1.7320     2.6196     3.7088 
   C  14    4.3388     2.6513     3.0610     3.8304     4.0245     1.8001 
   C  15    4.7255     3.0610     2.6513     3.5771     4.0245     2.0693 
   C  16    4.3112     4.7049     3.4249     2.6457     2.9341     4.8855 
   C  17    5.0849     4.8855     2.9340     2.6457     3.4249     4.7049 
   C  18    5.0846     5.2147     3.5501     3.0000     3.5502     5.2147 
   H  19    1.3295     2.0319     2.4219     1.5816     0.6199     2.6778 
   H  20    2.0903     2.4219     2.0318     1.0528     0.6200     2.8185 
   H  21    1.7370     0.6200     2.8547     2.8548     2.3191     1.3865 
   H  22    3.2671     1.7511     3.2407     3.6768     3.4940     1.4558 
   H  23    4.6703     3.2407     1.7511     2.7488     3.4940     2.3299 
   H  24    2.9058     3.4991     2.8186     1.8396     1.6997     3.8794 
   H  25    4.4966     3.8795     1.6997     1.8397     2.8187     3.4992 
   H  26    4.7920     3.1311     3.6806     4.4447     4.6024     2.3593 
   H  27    5.3450     3.6806     3.1311     4.0931     4.6024     2.6893 
   H  28    4.4955     5.0815     3.9788     3.1408     3.2825     5.3505 
   H  29    5.6556     5.3505     3.2825     3.1408     3.9789     5.0816 
   H  30    5.6551     5.8321     4.1527     3.6200     4.1528     5.8321 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6580     0.0000 
   C   9    2.2470     2.6580     0.0000 
   C  10    1.7760     4.2550     2.6541     0.0000 
   C  11    1.0416     3.3377     3.2822     2.0693     0.0000 
   C  12    3.5241     1.0000     2.9202     4.9769     4.2921     0.0000 
   C  13    2.9202     1.0000     3.5242     4.6660     3.3097     1.7321 
   C  14    2.0693     4.7255     3.5771     1.0416     1.8002     5.5625 
   C  15    1.8001     4.3388     3.8304     1.8001     1.0417     5.2674 
   C  16    4.3860     1.7320     3.9173     5.9247     5.0516     1.0000 
   C  17    3.9173     1.7320     4.3860     5.6659     4.2486     2.0000 
   C  18    4.5498     2.0000     4.5498     6.2265     5.0332     1.7321 
   H  19    2.8184     2.0902     1.0529     3.6277     3.8418     2.0418 
   H  20    2.6778     1.3294     1.5817     3.8418     3.6277     1.3406 
   H  21    2.3191     3.8273     1.3865     1.6869     3.1618     4.2503 
   H  22    2.3299     4.6703     2.7488     0.6200     2.6893     5.3177 
   H  23    1.4558     3.2671     3.6768     2.6892     0.6199     4.2575 
   H  24    3.6245     1.4157     2.6138     4.9113     4.4902     0.6201 
   H  25    2.6138     1.4158     3.6245     4.3890     2.8398     2.2900 
   H  26    2.6893     5.3450     4.0931     1.4558     2.3594     6.1762 
   H  27    2.3593     4.7920     4.4447     2.3593     1.4559     5.7477 
   H  28    4.9175     2.2901     4.2281     6.3921     5.6266     1.4158 
   H  29    4.2281     2.2901     4.9175     6.0001     4.4227     2.6200 
   H  30    5.1528     2.6200     5.1528     6.8409     5.5997     2.2900 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.9375     0.0000 
   C  15    4.3513     1.0416     0.0000 
   C  16    2.0000     6.4498     6.0643     0.0000 
   C  17    1.0000     5.9192     5.2880     1.7321     0.0000 
   C  18    1.7321     6.6067     6.0733     1.0000     1.0001     0.0000 
   H  19    3.0720     4.4774     4.5664     3.0061     3.7822     3.7556 
   H  20    2.3230     4.5665     4.4774     2.3358     3.0091     3.0142 
   H  21    4.5529     2.7258     3.3210     5.2501     5.4979     5.8005 
   H  22    5.1612     1.4559     2.3593     6.2905     6.1587     6.6631 
   H  23    3.0560     2.3593     1.4559     4.9239     3.9315     4.7865 
   H  24    2.2901     5.5942     5.4132     1.4158     2.6200     2.2901 
   H  25    0.6199     4.5459     3.8766     2.6200     1.4157     2.2901 
   H  26    5.5504     0.6200     1.4558     7.0683     6.5285     7.2249 
   H  27    4.7010     1.4558     0.6200     6.4997     5.5954     6.4329 
   H  28    2.6201     6.9687     6.6281     0.6200     2.2901     1.4158 
   H  29    1.4158     6.1589     5.4457     2.2901     0.6201     1.4158 
   H  30    2.2901     7.2028     6.6413     1.4158     1.4158     0.6199 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7731     0.0000 
   H  21    2.4344     2.9323     0.0000 
   H  22    3.7811     4.1055     1.5324     0.0000 
   H  23    4.1054     3.7811     3.7127     3.3092     0.0000 
   H  24    1.6281     1.0824     3.9899     5.1874     4.5363     0.0000 
   H  25    3.3445     2.6461     4.4983     4.9248     2.5186     2.8059 
   H  26    5.0309     5.1574     3.1111     1.6658     2.8788     6.1954 
   H  27    5.1573     5.0309     3.9288     2.8788     1.6658     5.9326 
   H  28    3.2460     2.6644     5.5953     6.7234     5.5218     1.6201 
   H  29    4.3672     3.5958     5.9685     6.5228     4.0317     3.2401 
   H  30    4.3298     3.6025     6.4155     7.2816     5.3223     2.8059 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.1472     0.0000 
   H  27    4.1807     1.6658     0.0000 
   H  28    3.2400     7.5844     7.0793     0.0000 
   H  29    1.6200     6.7553     5.6919     2.8060     0.0000 
   H  30    2.8059     7.8197     6.9797     1.6200     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.2750598628
   N   2   -0.2834603270
   N   3   -0.2492693867
   C   4    0.0578763692
   C   5    0.0671487341
   C   6    0.0590354069
   C   7    0.0853216640
   C   8   -0.0032723183
   C   9    0.2230881100
   C  10   -0.0383986262
   C  11   -0.0344893501
   C  12   -0.0528685531
   C  13   -0.0528685531
   C  14   -0.0598769865
   C  15   -0.0596371448
   C  16   -0.0611470745
   C  17   -0.0611470745
   C  18   -0.0617216678
   H  19    0.0422609634
   H  20    0.0422609634
   H  21    0.1548727690
   H  22    0.0636717958
   H  23    0.0639296999
   H  24    0.0623990572
   H  25    0.0623990572
   H  26    0.0618168860
   H  27    0.0618237885
   H  28    0.0617765358
   H  29    0.0617765358
   H  30    0.0617585892


BOND ANGLES
   6    2    9  Car  Nam   C2    128.574
   6    2   21  Car  Nam   HC    115.708
   9    2   21   C2  Nam   HC    115.718
   4    3    7   C2   N2  Car    128.574
   3    4    5   N2   C2   C3    128.571
   3    4    8   N2   C2  Car    115.717
   5    4    8   C3   C2  Car    115.713
   4    5    9   C2   C3   C2    128.571
   4    5   19   C2   C3   HC    154.283
   4    5   20   C2   C3   HC     77.138
   9    5   19   C2   C3   HC     77.145
   9    5   20   C2   C3   HC    154.290
  19    5   20   HC   C3   HC     77.145
   2    6    7  Nam  Car  Car    128.569
   2    6   10  Nam  Car  Car    110.549
   7    6   10  Car  Car  Car    120.882
   3    7    6   N2  Car  Car    128.569
   3    7   11   N2  Car  Car    110.544
   6    7   11  Car  Car  Car    120.886
   4    8   12   C2  Car  Car    120.004
   4    8   13   C2  Car  Car    119.996
  12    8   13  Car  Car  Car    120.000
   1    9    2   O2   C2  Nam    115.717
   1    9    5   O2   C2   C3    115.713
   2    9    5  Nam   C2   C3    128.571
   6   10   14  Car  Car  Car    119.563
   6   10   22  Car  Car   HC    120.216
  14   10   22  Car  Car   HC    120.221
   7   11   15  Car  Car  Car    119.554
   7   11   23  Car  Car   HC    120.221
  15   11   23  Car  Car   HC    120.225
   8   12   16  Car  Car  Car    120.004
   8   12   24  Car  Car   HC    119.995
  16   12   24  Car  Car   HC    120.001
   8   13   17  Car  Car  Car    119.996
   8   13   25  Car  Car   HC    120.003
  17   13   25  Car  Car   HC    120.001
  10   14   15  Car  Car  Car    119.555
  10   14   26  Car  Car   HC    120.220
  15   14   26  Car  Car   HC    120.225
  11   15   14  Car  Car  Car    119.560
  11   15   27  Car  Car   HC    120.215
  14   15   27  Car  Car   HC    120.225
  12   16   18  Car  Car  Car    120.001
  12   16   28  Car  Car   HC    120.002
  18   16   28  Car  Car   HC    119.996
  13   17   18  Car  Car  Car    120.005
  13   17   29  Car  Car   HC    120.001
  18   17   29  Car  Car   HC    119.994
  16   18   17  Car  Car  Car    119.994
  16   18   30  Car  Car   HC    120.005
  17   18   30  Car  Car   HC    120.000


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