
 CHEMBL3397998

 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3397998

>  <PubChem CID>
118727187

>  <Formula>
C30H40ClFN4O2

>  <Molecular Weight>
543.124000

>  <IUPAC Name>
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]piperidine-4-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N(CCCN2CCCN(CC2)CC3=CC=C(C=C3)F)C(=O)C4CCN(CC4)C(=O)C)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N(CCCN2CCCN(CC2)CC3=CC=C(C=C3)F)C(=O)C4CCN(CC4)C(=O)C)Cl

>  <InChI Std. ID>
InChI=1S/C30H40ClFN4O2/c1-23-5-10-28(21-29(23)31)36(30(38)26-11-17-35(18-12-26)24(2)37)16-4-14-33-13-3-15-34(20-19-33)22-25-6-8-27(32)9-7-25/h5-10,21,26H,3-4,11-20,22H2,1-2H3

>  <InChI Key>
AOCCUSCVPQOIRN-UHFFFAOYSA-N

