6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H30Cl3F4N5O6 — CID 4075112

About 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4075112) has the molecular formula C40H30Cl3F4N5O6 and a molecular weight of 859.06 g/mol. Its IUPAC name is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4075112
• Molecular Formula: C40H30Cl3F4N5O6
• Molecular Weight: 859.06 g/mol
• Exact Mass: 857.12
• IUPAC Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)cc(Cl)c1O
• InChI: InChI=1S/C40H30Cl3F4N5O6/c1-50(34-27(42)13-14-30(48-34)40(45,46)47)52-35(54)24-12-11-23-25(31(24)37(52)56)17-26-36(55)51(49-22-9-7-21(44)8-10-22)38(57)39(26,19-3-5-20(41)6-4-19)32(23)18-15-28(43)33(53)29(16-18)58-2/h3-11,13-16,24-26,31-32,49,53H,12,17H2,1-2H3
• InChIKey: DOCQINKSIPZQBW-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4075112) is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)cc(Cl)c1O.

What is the InChIKey of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is DOCQINKSIPZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl3F4N5O6/c1-50(34-27(42)13-14-30(48-34)40(45,46)47)52-35(54)24-12-11-23-25(31(24)37(52)56)17-26-36(55)51(49-22-9-7-21(44)8-10-22)38(57)39(26,19-3-5-20(41)6-4-19)32(23)18-15-28(43)33(53)29(16-18)58-2/h3-11,13-16,24-26,31-32,49,53H,12,17H2,1-2H3.

What are the key properties of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 859.06 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4075112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).