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

C41H32ClFIN3O6 — CID 6650241

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

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650241) has the molecular formula C41H32ClFIN3O6 and a molecular weight of 844.08 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650241
• Molecular Formula: C41H32ClFIN3O6
• Molecular Weight: 844.08 g/mol
• Exact Mass: 843.10
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3cc(I)c(O)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C41H32ClFIN3O6/c1-3-21-4-14-27(15-5-21)46-37(49)29-17-16-28-30(34(29)39(46)51)20-31-38(50)47(45-26-12-10-25(43)11-13-26)40(52)41(31,23-6-8-24(42)9-7-23)35(28)22-18-32(44)36(48)33(19-22)53-2/h3-16,18-19,29-31,34-35,45,48H,1,17,20H2,2H3/t29-,30+,31-,34-,35-,41+/m0/s1
• InChIKey: LECDBHQJAUFHOL-ZZKZDBEHSA-N
• XLogP: 7.63
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.08
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650241) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3cc(I)c(O)c(OC)c3)C2=O)cc1.

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

The InChIKey is LECDBHQJAUFHOL-ZZKZDBEHSA-N. The full InChI is InChI=1S/C41H32ClFIN3O6/c1-3-21-4-14-27(15-5-21)46-37(49)29-17-16-28-30(34(29)39(46)51)20-31-38(50)47(45-26-12-10-25(43)11-13-26)40(52)41(31,23-6-8-24(42)9-7-23)35(28)22-18-32(44)36(48)33(19-22)53-2/h3-16,18-19,29-31,34-35,45,48H,1,17,20H2,2H3/t29-,30+,31-,34-,35-,41+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 844.08 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).