6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H24BrCl3F4N4O6 — CID 4671903

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4671903) has the molecular formula C34H24BrCl3F4N4O6 and a molecular weight of 846.84 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4671903
• Molecular Formula: C34H24BrCl3F4N4O6
• Molecular Weight: 846.84 g/mol
• Exact Mass: 843.99
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O
• InChI: InChI=1S/C34H24BrCl3F4N4O6/c1-44(27-21(36)9-10-23(43-27)34(40,41)42)46-28(48)18-8-7-17-20(24(18)29(46)49)13-32(37)30(50)45(16-5-3-15(39)4-6-16)31(51)33(32,38)25(17)19-11-14(35)12-22(52-2)26(19)47/h3-7,9-12,18,20,24-25,47H,8,13H2,1-2H3
• InChIKey: UZGCKTYIJJDKKS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.84
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4671903) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O.

What is the InChIKey of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is UZGCKTYIJJDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrCl3F4N4O6/c1-44(27-21(36)9-10-23(43-27)34(40,41)42)46-28(48)18-8-7-17-20(24(18)29(46)49)13-32(37)30(50)45(16-5-3-15(39)4-6-16)31(51)33(32,38)25(17)19-11-14(35)12-22(52-2)26(19)47/h3-7,9-12,18,20,24-25,47H,8,13H2,1-2H3.

What are the key properties of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 846.84 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4671903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).