
 CID 45270721

 57 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 45270721

>  <PubChem CID>
45270721

>  <Formula>
C27H24ClFN2O2

>  <Molecular Weight>
462.949000

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

>  <XlogP>
5.9

>  <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)OC

>  <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)OC

>  <InChI Std. ID>
InChI=1S/C27H24ClFN2O2/c1-15-6-11-21-22(12-15)31-27(25-19(28)4-3-5-20(25)29)26-23(30-21)13-17(14-24(26)32)16-7-9-18(33-2)10-8-16/h3-12,17,27,30-31H,13-14H2,1-2H3

>  <InChI Key>
HWGSVPFSZBQBSJ-UHFFFAOYSA-N

