6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H35ClFN3O5 — CID 3634523

About 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3634523) has the molecular formula C38H35ClFN3O5 and a molecular weight of 668.17 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3634523
• Molecular Formula: C38H35ClFN3O5
• Molecular Weight: 668.17 g/mol
• Exact Mass: 667.22
• IUPAC Name: 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C(c3ccccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
• InChI: InChI=1S/C38H35ClFN3O5/c39-22-12-10-21(11-13-22)38-30(35(46)43(37(38)48)41-24-16-14-23(40)15-17-24)20-29-26(33(38)27-8-4-5-9-31(27)44)18-19-28-32(29)36(47)42(34(28)45)25-6-2-1-3-7-25/h4-5,8-18,25,28-30,32-33,41,44H,1-3,6-7,19-20H2
• InChIKey: AOSHWYHQXHXQRY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.17
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3634523) is 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-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 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C(c3ccccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.

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

The InChIKey is AOSHWYHQXHXQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN3O5/c39-22-12-10-21(11-13-22)38-30(35(46)43(37(38)48)41-24-16-14-23(40)15-17-24)20-29-26(33(38)27-8-4-5-9-31(27)44)18-19-28-32(29)36(47)42(34(28)45)25-6-2-1-3-7-25/h4-5,8-18,25,28-30,32-33,41,44H,1-3,6-7,19-20H2.

What are the key properties of 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 668.17 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3634523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).