
 CID 45271543

 61 65  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 45271543

>  <PubChem CID>
45271543

>  <Formula>
C28H27ClFN3O

>  <Molecular Weight>
475.992000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-9-[4-(dimethylamino)phenyl]-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=C(C=CC=C4Cl)F)C(=O)CC(C3)C5=CC=C(C=C5)N(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=C(C=CC=C4Cl)F)C(=O)CC(C3)C5=CC=C(C=C5)N(C)C

>  <InChI Std. ID>
InChI=1S/C28H27ClFN3O/c1-16-7-12-22-23(13-16)32-28(26-20(29)5-4-6-21(26)30)27-24(31-22)14-18(15-25(27)34)17-8-10-19(11-9-17)33(2)3/h4-13,18,28,31-32H,14-15H2,1-3H3

>  <InChI Key>
CPBYIULRURBMEX-UHFFFAOYSA-N

