(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H25Br2Cl2FN2O6 — CID 6659176

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659176) has the molecular formula C34H25Br2Cl2FN2O6 and a molecular weight of 807.29 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6659176
• Molecular Formula: C34H25Br2Cl2FN2O6
• Molecular Weight: 807.29 g/mol
• Exact Mass: 803.94
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)c(Br)c(Br)c1O
• InChI: InChI=1S/C34H25Br2Cl2FN2O6/c1-34-21(31(44)41(33(34)46)16-7-10-23(39)22(38)11-16)12-19-17(26(34)20-13-24(47-2)29(42)28(36)27(20)35)8-9-18-25(19)32(45)40(30(18)43)15-5-3-14(37)4-6-15/h3-8,10-11,13,18-19,21,25-26,42H,9,12H2,1-2H3/t18-,19+,21-,25-,26+,34+/m0/s1
• InChIKey: MZPYJXJLNRIWSJ-VYJXMGHPSA-N
• XLogP: 7.81
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.29
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659176) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-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,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)c(Br)c(Br)c1O.

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

The InChIKey is MZPYJXJLNRIWSJ-VYJXMGHPSA-N. The full InChI is InChI=1S/C34H25Br2Cl2FN2O6/c1-34-21(31(44)41(33(34)46)16-7-10-23(39)22(38)11-16)12-19-17(26(34)20-13-24(47-2)29(42)28(36)27(20)35)8-9-18-25(19)32(45)40(30(18)43)15-5-3-14(37)4-6-15/h3-8,10-11,13,18-19,21,25-26,42H,9,12H2,1-2H3/t18-,19+,21-,25-,26+,34+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 807.29 g/mol, XLogP of 7.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).