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

C36H27ClFN3O5 — CID 4986645

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4986645) has the molecular formula C36H27ClFN3O5 and a molecular weight of 636.08 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4986645
• Molecular Formula: C36H27ClFN3O5
• Molecular Weight: 636.08 g/mol
• Exact Mass: 635.16
• IUPAC Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1NC(=O)C2C1CC=C1C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C2(c2ccc(Cl)cc2)C1c1ccc2ccccc2c1O
• InChI: InChI=1S/C36H27ClFN3O5/c37-20-8-6-19(7-9-20)36-28(34(45)41(35(36)46)40-22-12-10-21(38)11-13-22)17-27-24(15-16-25-29(27)33(44)39-32(25)43)30(36)26-14-5-18-3-1-2-4-23(18)31(26)42/h1-15,25,27-30,40,42H,16-17H2,(H,39,43,44)
• InChIKey: LUOZJBFIWHLTCP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4986645) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1NC(=O)C2C1CC=C1C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C2(c2ccc(Cl)cc2)C1c1ccc2ccccc2c1O.

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

The InChIKey is LUOZJBFIWHLTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClFN3O5/c37-20-8-6-19(7-9-20)36-28(34(45)41(35(36)46)40-22-12-10-21(38)11-13-22)17-27-24(15-16-25-29(27)33(44)39-32(25)43)30(36)26-14-5-18-3-1-2-4-23(18)31(26)42/h1-15,25,27-30,40,42H,16-17H2,(H,39,43,44).

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 636.08 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).