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

C47H40ClFN6O6 — CID 6649811

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649811) has the molecular formula C47H40ClFN6O6 and a molecular weight of 839.32 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649811
• Molecular Formula: C47H40ClFN6O6
• Molecular Weight: 839.32 g/mol
• Exact Mass: 838.27
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)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/C47H40ClFN6O6/c1-53(2)32-16-12-29(13-17-32)50-51-30-14-18-33(19-15-30)54-43(57)37-23-22-35-38(41(37)45(54)59)25-39-44(58)55(52-31-10-8-28(49)9-11-31)46(60)47(39,26-4-6-27(48)7-5-26)42(35)36-21-20-34(56)24-40(36)61-3/h4-22,24,37-39,41-42,52,56H,23,25H2,1-3H3/b51-50+/t37-,38+,39-,41-,42+,47+/m0/s1
• InChIKey: FZHKESQTLIXCRX-WGXLOOEDSA-N
• XLogP: 8.86
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.32
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649811) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FZHKESQTLIXCRX-WGXLOOEDSA-N. The full InChI is InChI=1S/C47H40ClFN6O6/c1-53(2)32-16-12-29(13-17-32)50-51-30-14-18-33(19-15-30)54-43(57)37-23-22-35-38(41(37)45(54)59)25-39-44(58)55(52-31-10-8-28(49)9-11-31)46(60)47(39,26-4-6-27(48)7-5-26)42(35)36-21-20-34(56)24-40(36)61-3/h4-22,24,37-39,41-42,52,56H,23,25H2,1-3H3/b51-50+/t37-,38+,39-,41-,42+,47+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-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)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 839.32 g/mol, XLogP of 8.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).