(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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

C49H40ClFIN3O8 — CID 6650253

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 6650253) has the molecular formula C49H40ClFIN3O8 and a molecular weight of 980.23 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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: 6650253
• Molecular Formula: C49H40ClFIN3O8
• Molecular Weight: 980.23 g/mol
• Exact Mass: 979.15
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(Nc6ccc(F)cc6)C(=O)[C@@]4(c4ccc(Cl)cc4)[C@H]5c4cc(I)c(O)c(OC)c4)C3=O)cc2)c1
• InChI: InChI=1S/C49H40ClFIN3O8/c1-61-34-18-21-40(62-2)27(22-34)7-4-26-5-16-33(17-6-26)54-45(57)36-20-19-35-37(42(36)47(54)59)25-38-46(58)55(53-32-14-12-31(51)13-15-32)48(60)49(38,29-8-10-30(50)11-9-29)43(35)28-23-39(52)44(56)41(24-28)63-3/h4-19,21-24,36-38,42-43,53,56H,20,25H2,1-3H3/t36-,37+,38-,42-,43-,49+/m0/s1
• InChIKey: SBYIHVIRTMLXLG-CSRMAGJRSA-N
• XLogP: 9.18
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.23
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 6650253) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(Nc6ccc(F)cc6)C(=O)[C@@]4(c4ccc(Cl)cc4)[C@H]5c4cc(I)c(O)c(OC)c4)C3=O)cc2)c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 SBYIHVIRTMLXLG-CSRMAGJRSA-N. The full InChI is InChI=1S/C49H40ClFIN3O8/c1-61-34-18-21-40(62-2)27(22-34)7-4-26-5-16-33(17-6-26)54-45(57)36-20-19-35-37(42(36)47(54)59)25-38-46(58)55(53-32-14-12-31(51)13-15-32)48(60)49(38,29-8-10-30(50)11-9-29)43(35)28-23-39(52)44(56)41(24-28)63-3/h4-19,21-24,36-38,42-43,53,56H,20,25H2,1-3H3/t36-,37+,38-,42-,43-,49+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 980.23 g/mol, XLogP of 9.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 6650253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).