
 CHEMBL244299

 66 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL244299

>  <PubChem CID>
23631811

>  <Formula>
C29H31FN2O3

>  <Molecular Weight>
474.576000

>  <IUPAC Name>
(1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-9-[(E)-2-[5-(2-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C2C(CC3CN(CCC3C2C=CC4=NC=C(C=C4)C5=CC=CC=C5F)C(=O)C6CC6)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CN(CC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC=CC=C5F)C(=O)C6CC6)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C29H31FN2O3/c1-17-27-24(11-10-21-9-8-19(15-31-21)23-4-2-3-5-26(23)30)22-12-13-32(28(33)18-6-7-18)16-20(22)14-25(27)29(34)35-17/h2-5,8-11,15,17-18,20,22,24-25,27H,6-7,12-14,16H2,1H3/b11-10+/t17-,20-,22-,24+,25-,27+/m1/s1

>  <InChI Key>
BZGUNGVHGQNCIA-QQCNDWJYSA-N

