
 11-(2-chlorophenyl)-3,3,8-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

 49 52  0  0  0  0  0  0  0  0999 V2000
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    5.1572    0.1188   -0.1394 C   0  0  0  0  0
    4.3644    1.2677   -0.2968 C   0  0  0  0  0
    2.9766    1.1776   -0.4384 C   0  0  0  0  0
    6.5457    0.2804    0.0492 N   0  0  0  0  0
    7.4113   -0.4646    0.8390 C   0  0  0  0  0
    7.1771   -1.6794    1.3930 C   0  0  0  0  0
    5.9543   -2.5681    1.2198 C   0  0  0  0  0
    5.2527   -2.3370   -0.0591 N   0  0  0  0  0
    4.9917   -2.6067    2.4078 C   0  0  0  0  0
    4.7267   -1.4409    3.1589 C   0  0  0  0  0
    3.8472   -1.4559    4.2441 C   0  0  0  0  0
    3.2043   -2.6349    4.6014 C   0  0  0  0  0
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    9.5498   -1.6144    2.4860 C   0  0  0  0  0
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    8.7292    0.2652    1.0919 C   0  0  0  0  0
    8.6421    0.4527    3.6227 C   0  0  0  0  0
   10.8321    0.5315    2.4325 C   0  0  0  0  0
    0.3574    0.7439   -0.3008 H   0  0  0  0  0
    0.4602   -0.9837    0.0378 H   0  0  0  0  0
    0.6244   -0.3979   -1.6381 H   0  0  0  0  0
    2.6657   -2.2003   -0.2925 H   0  0  0  0  0
    4.8207    2.2539   -0.2991 H   0  0  0  0  0
    2.3932    2.0873   -0.5592 H   0  0  0  0  0
    6.8605    1.2229   -0.1627 H   0  0  0  0  0
    6.3610   -3.5779    1.0904 H   0  0  0  0  0
    5.9645   -2.2885   -0.7880 H   0  0  0  0  0
    5.1929   -0.4954    2.8913 H   0  0  0  0  0
    3.6604   -0.5423    4.8028 H   0  0  0  0  0
    2.5189   -2.6509    5.4443 H   0  0  0  0  0
    2.9185   -4.7115    4.1421 H   0  0  0  0  0
    9.9290   -1.9132    3.4710 H   0  0  0  0  0
   10.2525   -1.9894    1.7315 H   0  0  0  0  0
    9.3909    0.0507    0.2410 H   0  0  0  0  0
    8.5624    1.3514    1.0820 H   0  0  0  0  0
    7.6299    0.0427    3.6879 H   0  0  0  0  0
    8.5504    1.5435    3.5684 H   0  0  0  0  0
    9.1526    0.2103    4.5619 H   0  0  0  0  0
   11.4389    0.1761    1.5921 H   0  0  0  0  0
   11.3645    0.2782    3.3563 H   0  0  0  0  0
   10.7792    1.6241    2.3652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  3 30  1  0  0  0
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  8  9  1  0  0  0
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 10 20  1  0  0  0
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M  END

>  <Chemical Name>
11-(2-chlorophenyl)-3,3,8-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

>  <PubChem CID>
2876782

>  <Formula>
C22H23ClN2O

>  <Molecular Weight>
366.889000

>  <IUPAC Name>
6-(2-chlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=CC=CC=C4Cl)C(=O)CC(C3)(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=CC=CC=C4Cl)C(=O)CC(C3)(C)C

>  <InChI Std. ID>
InChI=1S/C22H23ClN2O/c1-13-8-9-16-17(10-13)25-21(14-6-4-5-7-15(14)23)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3

>  <InChI Key>
IJMYVYYYYRIKRS-UHFFFAOYSA-N

