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

C32H26ClFN4O7 — CID 4123890

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4123890) has the molecular formula C32H26ClFN4O7 and a molecular weight of 633.03 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 4123890
• Molecular Formula: C32H26ClFN4O7
• Molecular Weight: 633.03 g/mol
• Exact Mass: 632.15
• IUPAC Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: NC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(CO)o3)C2C1=O
• InChI: InChI=1S/C32H26ClFN4O7/c33-16-3-1-15(2-4-16)32-23(28(41)38(30(32)43)36-18-7-5-17(34)6-8-18)13-22-20(26(32)24-12-9-19(14-39)45-24)10-11-21-25(22)29(42)37(27(21)40)31(35)44/h1-10,12,21-23,25-26,36,39H,11,13-14H2,(H2,35,44)
• InChIKey: IPYLQVJFHFCMLO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 163.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.03
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 4123890) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is NC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(CO)o3)C2C1=O.

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

The InChIKey is IPYLQVJFHFCMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN4O7/c33-16-3-1-15(2-4-16)32-23(28(41)38(30(32)43)36-18-7-5-17(34)6-8-18)13-22-20(26(32)24-12-9-19(14-39)45-24)10-11-21-25(22)29(42)37(27(21)40)31(35)44/h1-10,12,21-23,25-26,36,39H,11,13-14H2,(H2,35,44).

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 633.03 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4123890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).