
 CHEMBL523044

 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL523044

>  <PubChem CID>
11564285

>  <Formula>
C33H42FN5O

>  <Molecular Weight>
543.731000

>  <IUPAC Name>
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=CC(=C2)C3=C(C=CC(=C3)CNC(=O)C4=CC(=CC=C4)CN5CCCN(CC5)C)F

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=CC=CC(=C2)C3=C(C=CC(=C3)CNC(=O)C4=CC(=CC=C4)CN5CCCN(CC5)C)F

>  <InChI Std. ID>
InChI=1S/C33H42FN5O/c1-25-22-39(15-12-35-25)24-27-6-3-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-4-7-28(19-30)23-38-14-5-13-37(2)16-17-38/h3-4,6-11,18-20,25,35H,5,12-17,21-24H2,1-2H3,(H,36,40)/t25-/m0/s1

>  <InChI Key>
AJBGYCZPYITRRR-VWLOTQADSA-N

