(3R,7aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

Systemtic Name: (3R,7aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one Openeye Name: (3R,7aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydroisobenzofuran-1-one CAS Name: (3R,7aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methyl-1-piperazinyl)methyl]-3,3a,4,5,6,7-hexahydroisobenzofuran-1-one IUPAC Name: (3R,7aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one Traditional Name: (3R,7aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3,5,6-trimethyl-7a-[(4-methylpiperazino)methyl]-3,3a,4,5,6,7-hexahydroisobenzofuran-1-one Formula: C30H38FN3O2 MolecularWeight: 491.640023

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CC2(C(C(OC2=O)C)C(C1C)C=CC3=NC=C(C=C3)C4=CC(=CC=C4)F)CN5CCN(CC5)C

Isomeric SMILES

C[C@@H]1C2C(C(C(C[C@]2(C(=O)O1)CN3CCN(CC3)C)C)C)/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F

InChI

InChI=1S/C30H38FN3O2/c1-20-17-30(19-34-14-12-33(4)13-15-34)28(22(3)36-29(30)35)27(21(20)2)11-10-26-9-8-24(18-32-26)23-6-5-7-25(31)16-23/h5-11,16,18,20-22,27-28H,12-15,17,19H2,1-4H3/b11-10+/t20?,21?,22-,27?,28?,30+/m1/s1