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

C39H28BrCl2F3N4O6 — CID 4131345

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

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4131345) has the molecular formula C39H28BrCl2F3N4O6 and a molecular weight of 856.48 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4131345
• Molecular Formula: C39H28BrCl2F3N4O6
• Molecular Weight: 856.48 g/mol
• Exact Mass: 854.05
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C39H28BrCl2F3N4O6/c1-55-29-15-20(40)14-26(32(29)50)31-23-11-12-24-30(36(53)48(34(24)51)22-5-3-2-4-6-22)25(23)16-27-35(52)49(37(54)38(27,31)18-7-9-21(41)10-8-18)47-33-28(42)13-19(17-46-33)39(43,44)45/h2-11,13-15,17,24-25,27,30-31,50H,12,16H2,1H3,(H,46,47)
• InChIKey: PILAMCZKFZPKJL-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.48
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
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 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4131345) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c1O.

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

The InChIKey is PILAMCZKFZPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BrCl2F3N4O6/c1-55-29-15-20(40)14-26(32(29)50)31-23-11-12-24-30(36(53)48(34(24)51)22-5-3-2-4-6-22)25(23)16-27-35(52)49(37(54)38(27,31)18-7-9-21(41)10-8-18)47-33-28(42)13-19(17-46-33)39(43,44)45/h2-11,13-15,17,24-25,27,30-31,50H,12,16H2,1H3,(H,46,47).

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

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 856.48 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 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-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4131345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).