6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H28FN3O6 — CID 4062747

About 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4062747) has the molecular formula C33H28FN3O6 and a molecular weight of 581.60 g/mol. Its IUPAC name is 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4062747
• Molecular Formula: C33H28FN3O6
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.20
• IUPAC Name: 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(O)C(=O)C54)C(c4ccc(O)c(F)c4)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C33H28FN3O6/c1-17-7-10-20(11-8-17)35-36-30(40)24-16-23-21(12-13-22-27(23)31(41)37(43)29(22)39)28(18-9-14-26(38)25(34)15-18)33(24,32(36)42)19-5-3-2-4-6-19/h2-12,14-15,22-24,27-28,35,38,43H,13,16H2,1H3
• InChIKey: KZAJSGLYISAOFS-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4062747) is 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-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 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(O)C(=O)C54)C(c4ccc(O)c(F)c4)C3(c3ccccc3)C2=O)cc1.

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

The InChIKey is KZAJSGLYISAOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O6/c1-17-7-10-20(11-8-17)35-36-30(40)24-16-23-21(12-13-22-27(23)31(41)37(43)29(22)39)28(18-9-14-26(38)25(34)15-18)33(24,32(36)42)19-5-3-2-4-6-19/h2-12,14-15,22-24,27-28,35,38,43H,13,16H2,1H3.

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

6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 581.60 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4062747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).