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

C50H43ClFN3O9 — CID 6650025

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650025) has the molecular formula C50H43ClFN3O9 and a molecular weight of 884.36 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-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650025
• Molecular Formula: C50H43ClFN3O9
• Molecular Weight: 884.36 g/mol
• Exact Mass: 883.27
• 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-3,5-dimethoxyphenyl)-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(OC)c(O)c(OC)c4)C3=O)cc2)c1
• InChI: InChI=1S/C50H43ClFN3O9/c1-61-35-19-22-40(62-2)28(23-35)8-5-27-6-17-34(18-7-27)54-46(57)37-21-20-36-38(43(37)48(54)59)26-39-47(58)55(53-33-15-13-32(52)14-16-33)49(60)50(39,30-9-11-31(51)12-10-30)44(36)29-24-41(63-3)45(56)42(25-29)64-4/h5-20,22-25,37-39,43-44,53,56H,21,26H2,1-4H3/t37-,38+,39-,43-,44-,50+/m0/s1
• InChIKey: QVFQKSOVBVSATG-BYPKNAEJSA-N
• XLogP: 8.58
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.36
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650025) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-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(OC)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-3,5-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QVFQKSOVBVSATG-BYPKNAEJSA-N. The full InChI is InChI=1S/C50H43ClFN3O9/c1-61-35-19-22-40(62-2)28(23-35)8-5-27-6-17-34(18-7-27)54-46(57)37-21-20-36-38(43(37)48(54)59)26-39-47(58)55(53-33-15-13-32(52)14-16-33)49(60)50(39,30-9-11-31(51)12-10-30)44(36)29-24-41(63-3)45(56)42(25-29)64-4/h5-20,22-25,37-39,43-44,53,56H,21,26H2,1-4H3/t37-,38+,39-,43-,44-,50+/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-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 884.36 g/mol, XLogP of 8.58, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-3,5-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).