
 CHEMBL279084

 58 63  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL279084

>  <PubChem CID>
14851920

>  <Formula>
C29H19F4N5O

>  <Molecular Weight>
529.499000

>  <IUPAC Name>
1-[3-[6-(2-fluorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(=O)N(C2=CC=CC=C21)CC#CC3=CC4=C(C=C3)N5C(=NN=C5C(F)(F)F)CN=C4C6=CC=CC=C6F

>  <Isomeric SMILES>
C1CC(=O)N(C2=CC=CC=C21)CC#CC3=CC4=C(C=C3)N5C(=NN=C5C(F)(F)F)CN=C4C6=CC=CC=C6F

>  <InChI Std. ID>
InChI=1S/C29H19F4N5O/c30-22-9-3-2-8-20(22)27-21-16-18(6-5-15-37-23-10-4-1-7-19(23)12-14-26(37)39)11-13-24(21)38-25(17-34-27)35-36-28(38)29(31,32)33/h1-4,7-11,13,16H,12,14-15,17H2

>  <InChI Key>
BINQRKBZDCSMSE-UHFFFAOYSA-N

