(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H27ClF4N2O6 — CID 6657000

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6657000) has the molecular formula C31H27ClF4N2O6 and a molecular weight of 635.01 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6657000
• Molecular Formula: C31H27ClF4N2O6
• Molecular Weight: 635.01 g/mol
• Exact Mass: 634.15
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]2(C)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O
• InChI: InChI=1S/C31H27ClF4N2O6/c1-3-10-37-26(40)17-7-6-16-18(24(17)28(37)42)13-20-27(41)38(14-4-8-22(33)21(32)11-14)29(43)30(20,2)25(16)19-12-15(5-9-23(19)39)44-31(34,35)36/h4-6,8-9,11-12,17-18,20,24-25,39H,3,7,10,13H2,1-2H3/t17-,18+,20-,24-,25+,30+/m0/s1
• InChIKey: WXTAHJDVEVSBEP-IUTUNMDBSA-N
• XLogP: 5.72
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6657000) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]2(C)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WXTAHJDVEVSBEP-IUTUNMDBSA-N. The full InChI is InChI=1S/C31H27ClF4N2O6/c1-3-10-37-26(40)17-7-6-16-18(24(17)28(37)42)13-20-27(41)38(14-4-8-22(33)21(32)11-14)29(43)30(20,2)25(16)19-12-15(5-9-23(19)39)44-31(34,35)36/h4-6,8-9,11-12,17-18,20,24-25,39H,3,7,10,13H2,1-2H3/t17-,18+,20-,24-,25+,30+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 635.01 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6657000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).