
 CHEMBL3355127

 58 62  0  0  0  0  0  0  0  0999 V2000
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    8.2905   -1.5516   -0.9849 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355127

>  <PubChem CID>
86727577

>  <Formula>
C24H27FN4O2

>  <Molecular Weight>
422.504000

>  <IUPAC Name>
(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCC1C2=CC3=C(C=C2C4=CC=CC=C4F)OCC5=NNC(=O)C(N53)C)C

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@H]1C2=CC3=C(C=C2C4=CC=CC=C4F)OCC5=NNC(=O)[C@H](N53)C)C

>  <InChI Std. ID>
InChI=1S/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15+,16+/m0/s1

>  <InChI Key>
BLWOBXIQFDYTRF-ARFHVFGLSA-N

