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

C40H34FN3O5 — CID 4688038

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

2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 4688038) has the molecular formula C40H34FN3O5 and a molecular weight of 655.73 g/mol. Its IUPAC name is 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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: 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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: 4688038
• Molecular Formula: C40H34FN3O5
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.25
• IUPAC Name: 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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(Cc6ccccc6)C(=O)C54)C(c4cccc(F)c4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C40H34FN3O5/c1-23-15-17-26(18-16-23)42-44-37(47)31-21-30-27(19-20-28-33(30)38(48)43(36(28)46)22-24-9-4-2-5-10-24)34(29-13-8-14-32(41)35(29)45)40(31,39(44)49)25-11-6-3-7-12-25/h2-19,28,30-31,33-34,42,45H,20-22H2,1H3
• InChIKey: FAHXQQGVZKVYQQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	6.02
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 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4688038) is 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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(Cc6ccccc6)C(=O)C54)C(c4cccc(F)c4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 FAHXQQGVZKVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34FN3O5/c1-23-15-17-26(18-16-23)42-44-37(47)31-21-30-27(19-20-28-33(30)38(48)43(36(28)46)22-24-9-4-2-5-10-24)34(29-13-8-14-32(41)35(29)45)40(31,39(44)49)25-11-6-3-7-12-25/h2-19,28,30-31,33-34,42,45H,20-22H2,1H3.

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

2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 655.73 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-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 4688038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).