(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H27Cl2FN2O5 — CID 6638441

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638441) has the molecular formula C34H27Cl2FN2O5 and a molecular weight of 633.50 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638441
• Molecular Formula: C34H27Cl2FN2O5
• Molecular Weight: 633.50 g/mol
• Exact Mass: 632.13
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@H]3[C@H]4c3ccc(O)c(F)c3)C2=O)cc1Cl
• InChI: InChI=1S/C34H27Cl2FN2O5/c1-15-3-6-18(12-24(15)35)38-31(41)21-9-8-20-22(29(21)33(38)43)14-23-30(28(20)17-5-10-27(40)26(37)11-17)34(44)39(32(23)42)19-7-4-16(2)25(36)13-19/h3-8,10-13,21-23,28-30,40H,9,14H2,1-2H3/t21-,22+,23+,28-,29-,30+/m0/s1
• InChIKey: CMGSAAOTWJBZAA-IJNXJVRISA-N
• XLogP: 6.50
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.50
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638441) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@H]3[C@H]4c3ccc(O)c(F)c3)C2=O)cc1Cl.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CMGSAAOTWJBZAA-IJNXJVRISA-N. The full InChI is InChI=1S/C34H27Cl2FN2O5/c1-15-3-6-18(12-24(15)35)38-31(41)21-9-8-20-22(29(21)33(38)43)14-23-30(28(20)17-5-10-27(40)26(37)11-17)34(44)39(32(23)42)19-7-4-16(2)25(36)13-19/h3-8,10-13,21-23,28-30,40H,9,14H2,1-2H3/t21-,22+,23+,28-,29-,30+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 633.50 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).