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

C37H29ClFN3O6 — CID 4115269

About 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4115269) has the molecular formula C37H29ClFN3O6 and a molecular weight of 666.11 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4115269
• Molecular Formula: C37H29ClFN3O6
• Molecular Weight: 666.11 g/mol
• Exact Mass: 665.17
• IUPAC Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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(c3ccc(CO)o3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
• InChI: InChI=1S/C37H29ClFN3O6/c38-21-8-6-20(7-9-21)37-29(34(45)42(36(37)47)40-23-12-10-22(39)11-13-23)18-28-26(32(37)30-17-14-25(19-43)48-30)15-16-27-31(28)35(46)41(33(27)44)24-4-2-1-3-5-24/h1-15,17,27-29,31-32,40,43H,16,18-19H2
• InChIKey: BMLSVKUWHMJIMU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 120.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.11
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4115269) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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(c3ccc(CO)o3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.

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

The InChIKey is BMLSVKUWHMJIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClFN3O6/c38-21-8-6-20(7-9-21)37-29(34(45)42(36(37)47)40-23-12-10-22(39)11-13-23)18-28-26(32(37)30-17-14-25(19-43)48-30)15-16-27-31(28)35(46)41(33(27)44)24-4-2-1-3-5-24/h1-15,17,27-29,31-32,40,43H,16,18-19H2.

What are the key properties of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-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-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 666.11 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4115269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).