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

C38H29Br2ClFN3O6S — CID 6650390

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

(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650390) has the molecular formula C38H29Br2ClFN3O6S and a molecular weight of 869.99 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-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)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650390
• Molecular Formula: C38H29Br2ClFN3O6S
• Molecular Weight: 869.99 g/mol
• Exact Mass: 866.98
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-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(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C38H29Br2ClFN3O6S/c1-51-28-16-26(31(39)32(40)33(28)46)30-23-12-13-24-29(36(49)44(34(24)47)17-22-3-2-14-52-22)25(23)15-27-35(48)45(43-21-10-8-20(42)9-11-21)37(50)38(27,30)18-4-6-19(41)7-5-18/h2-12,14,16,24-25,27,29-30,43,46H,13,15,17H2,1H3/t24-,25+,27-,29-,30+,38+/m0/s1
• InChIKey: GVZFCIPILSVQBG-QLCZBFSKSA-N
• XLogP: 7.96
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	7.96
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 (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-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)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650390) is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-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)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-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)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-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(Cc5cccs5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c(Br)c(Br)c1O.

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

The InChIKey is GVZFCIPILSVQBG-QLCZBFSKSA-N. The full InChI is InChI=1S/C38H29Br2ClFN3O6S/c1-51-28-16-26(31(39)32(40)33(28)46)30-23-12-13-24-29(36(49)44(34(24)47)17-22-3-2-14-52-22)25(23)15-27-35(48)45(43-21-10-8-20(42)9-11-21)37(50)38(27,30)18-4-6-19(41)7-5-18/h2-12,14,16,24-25,27,29-30,43,46H,13,15,17H2,1H3/t24-,25+,27-,29-,30+,38+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 869.99 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).