(3S,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

Systemtic Name: (3S,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one Openeye Name: (3S,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one CAS Name: (3S,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)-1-piperazin-1-iumyl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one IUPAC Name: (3S,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one Traditional Name: (3S,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one Formula: C25H32FN2O2+ MolecularWeight: 411.532183

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CCCC2(C1=CC3C(C2)OC(=O)C3C[NH+]4CCN(CC4)C5=CC=CC=C5F)C

Isomeric SMILES

CC1=CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC=CC=C5F)C

InChI

InChI=1S/C25H31FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,6-8,14,18-19,23H,5,9-13,15-16H2,1-2H3/p+1/t18-,19-,23-,25-/m1/s1