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

C48H39ClFN3O7 — CID 6649417

About (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649417) has the molecular formula C48H39ClFN3O7 and a molecular weight of 824.31 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649417
• Molecular Formula: C48H39ClFN3O7
• Molecular Weight: 824.31 g/mol
• Exact Mass: 823.25
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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]5c4ccc(O)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C48H39ClFN3O7/c1-59-36-21-24-41(60-2)29(25-36)6-3-27-4-17-34(18-5-27)52-44(55)38-23-22-37-39(42(38)46(52)57)26-40-45(56)53(51-33-15-13-32(50)14-16-33)47(58)48(40,30-9-11-31(49)12-10-30)43(37)28-7-19-35(54)20-8-28/h3-22,24-25,38-40,42-43,51,54H,23,26H2,1-2H3/t38-,39+,40-,42-,43-,48+/m0/s1
• InChIKey: BHBKHTNTFCGCMV-MXYYBSTISA-N
• XLogP: 8.56
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.31
LogP ≤ 5	8.56
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649417) is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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]5c4ccc(O)cc4)C3=O)cc2)c1.

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

The InChIKey is BHBKHTNTFCGCMV-MXYYBSTISA-N. The full InChI is InChI=1S/C48H39ClFN3O7/c1-59-36-21-24-41(60-2)29(25-36)6-3-27-4-17-34(18-5-27)52-44(55)38-23-22-37-39(42(38)46(52)57)26-40-45(56)53(51-33-15-13-32(50)14-16-33)47(58)48(40,30-9-11-31(49)12-10-30)43(37)28-7-19-35(54)20-8-28/h3-22,24-25,38-40,42-43,51,54H,23,26H2,1-2H3/t38-,39+,40-,42-,43-,48+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 824.31 g/mol, XLogP of 8.56, 9 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)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).