
 CHEMBL3397594

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.2384    1.9213   -2.8169 C   0  0  0  0  0
    1.7550    0.7330   -1.9604 C   0  0  0  0  0
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    5.9241   -7.6104   -6.6802 H   0  0  0  0  0
    6.2222   -6.5708   -8.0915 H   0  0  0  0  0
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    5.1479  -10.2843  -10.7631 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3397594

>  <PubChem CID>
118726847

>  <Formula>
C31H44FN3O3

>  <Molecular Weight>
525.709000

>  <IUPAC Name>
(3R)-2-(3-fluoropropyl)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3CCCF)C=C(C=C4)O

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3CCCF)C=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C31H44FN3O3/c1-21(2)28(20-34-14-11-31(4,22(3)18-34)25-7-5-8-26(36)17-25)33-30(38)29-16-23-9-10-27(37)15-24(23)19-35(29)13-6-12-32/h5,7-10,15,17,21-22,28-29,36-37H,6,11-14,16,18-20H2,1-4H3,(H,33,38)/t22-,28+,29+,31+/m0/s1

>  <InChI Key>
CREDBFDHPABKBD-MCLRFQSUSA-N

