
 BDBM50295222

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M  END

>  <Chemical Name>
BDBM50295222

>  <PubChem CID>
91934293

>  <Formula>
C26H30ClFN2O

>  <Molecular Weight>
440.987000

>  <IUPAC Name>
5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1C(C2C(=NC3=C1C=C(C=C3)C)CC(CC2=O)(C)C)C4=C(C=CC=C4Cl)F

>  <Isomeric SMILES>
CCCCN1C(C2C(=NC3=C1C=C(C=C3)C)CC(CC2=O)(C)C)C4=C(C=CC=C4Cl)F

>  <InChI Std. ID>
InChI=1S/C26H30ClFN2O/c1-5-6-12-30-21-13-16(2)10-11-19(21)29-20-14-26(3,4)15-22(31)24(20)25(30)23-17(27)8-7-9-18(23)28/h7-11,13,24-25H,5-6,12,14-15H2,1-4H3

>  <InChI Key>
CMSPQXFAMJQFGO-UHFFFAOYSA-N

