(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C45H36ClFN4O6 — CID 6649197

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649197) has the molecular formula C45H36ClFN4O6 and a molecular weight of 783.26 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649197
• Molecular Formula: C45H36ClFN4O6
• Molecular Weight: 783.26 g/mol
• Exact Mass: 782.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]12c1ccc(Cl)cc1
• InChI: InChI=1S/C45H36ClFN4O6/c1-57-37-9-5-8-36(52)39(37)40-32-22-23-33-38(43(55)50(41(33)53)31-20-18-29(19-21-31)48-28-6-3-2-4-7-28)34(32)24-35-42(54)51(49-30-16-14-27(47)15-17-30)44(56)45(35,40)25-10-12-26(46)13-11-25/h2-22,33-35,38,40,48-49,52H,23-24H2,1H3/t33-,34+,35-,38-,40+,45+/m0/s1
• InChIKey: OJNFCZBJXLDQGU-SUQRMAFDSA-N
• XLogP: 8.13
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.26
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649197) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]12c1ccc(Cl)cc1.

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

The InChIKey is OJNFCZBJXLDQGU-SUQRMAFDSA-N. The full InChI is InChI=1S/C45H36ClFN4O6/c1-57-37-9-5-8-36(52)39(37)40-32-22-23-33-38(43(55)50(41(33)53)31-20-18-29(19-21-31)48-28-6-3-2-4-7-28)34(32)24-35-42(54)51(49-30-16-14-27(47)15-17-30)44(56)45(35,40)25-10-12-26(46)13-11-25/h2-22,33-35,38,40,48-49,52H,23-24H2,1H3/t33-,34+,35-,38-,40+,45+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 783.26 g/mol, XLogP of 8.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).