(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H30Cl2FN3O6 — CID 6643345

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6643345) has the molecular formula C39H30Cl2FN3O6 and a molecular weight of 726.59 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6643345
• Molecular Formula: C39H30Cl2FN3O6
• Molecular Weight: 726.59 g/mol
• Exact Mass: 725.15
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)c1
• InChI: InChI=1S/C39H30Cl2FN3O6/c1-51-26-15-18-31(46)29(19-26)33-27-16-17-28-32(35(48)44(34(28)47)24-13-9-23(10-14-24)43-22-5-3-2-4-6-22)30(27)20-38(40)36(49)45(37(50)39(33,38)41)25-11-7-21(42)8-12-25/h2-16,18-19,28,30,32-33,43,46H,17,20H2,1H3/t28-,30+,32-,33+,38+,39-/m0/s1
• InChIKey: IGGCZVVEUXLPBZ-BKRKHXDASA-N
• XLogP: 7.05
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.59
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6643345) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is IGGCZVVEUXLPBZ-BKRKHXDASA-N. The full InChI is InChI=1S/C39H30Cl2FN3O6/c1-51-26-15-18-31(46)29(19-26)33-27-16-17-28-32(35(48)44(34(28)47)24-13-9-23(10-14-24)43-22-5-3-2-4-6-22)30(27)20-38(40)36(49)45(37(50)39(33,38)41)25-11-7-21(42)8-12-25/h2-16,18-19,28,30,32-33,43,46H,17,20H2,1H3/t28-,30+,32-,33+,38+,39-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 726.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6643345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).