
 Ro-4491533

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M  END

>  <Chemical Name>
Ro-4491533

>  <PubChem CID>
11158623

>  <Formula>
C24H20F3N3O

>  <Molecular Weight>
423.439000

>  <IUPAC Name>
4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC(=C4)C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC(=C4)C)C

>  <InChI Std. ID>
InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)

>  <InChI Key>
LYTVXCQQTLUEQR-UHFFFAOYSA-N

