
 CHEMBL98541

 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL98541

>  <PubChem CID>
10480357

>  <Formula>
C27H32FN3O4

>  <Molecular Weight>
481.568000

>  <IUPAC Name>
(3R,3aS)-3-[[4-[(E)-3-(4-fluorophenyl)but-2-enyl]piperazin-1-yl]methyl]-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=CCN1CCN(CC1)CC2C3COC4=CC(=C(C=C4C3=NO2)OC)OC)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C/C(=C\CN1CCN(CC1)C[C@H]2[C@@H]3COC4=CC(=C(C=C4C3=NO2)OC)OC)/C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H32FN3O4/c1-18(19-4-6-20(28)7-5-19)8-9-30-10-12-31(13-11-30)16-26-22-17-34-23-15-25(33-3)24(32-2)14-21(23)27(22)29-35-26/h4-8,14-15,22,26H,9-13,16-17H2,1-3H3/b18-8+/t22-,26-/m0/s1

>  <InChI Key>
BLAVUEWHVKGIIM-FHYDSMICSA-N

