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

C38H32FN3O5S — CID 4688039

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

6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4688039) has the molecular formula C38H32FN3O5S and a molecular weight of 661.76 g/mol. Its IUPAC name is 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4688039
• Molecular Formula: C38H32FN3O5S
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.20
• IUPAC Name: 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-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(Cc6cccs6)C(=O)C54)C(c4cccc(F)c4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C38H32FN3O5S/c1-21-12-14-23(15-13-21)40-42-35(45)29-19-28-25(16-17-26-31(28)36(46)41(34(26)44)20-24-9-6-18-48-24)32(27-10-5-11-30(39)33(27)43)38(29,37(42)47)22-7-3-2-4-8-22/h2-16,18,26,28-29,31-32,40,43H,17,19-20H2,1H3
• InChIKey: ZYFZDBLOYHPRHP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 107.02 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	661.76
LogP ≤ 5	6.09
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 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4688039) is 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-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(Cc6cccs6)C(=O)C54)C(c4cccc(F)c4O)C3(c3ccccc3)C2=O)cc1.

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

The InChIKey is ZYFZDBLOYHPRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN3O5S/c1-21-12-14-23(15-13-21)40-42-35(45)29-19-28-25(16-17-26-31(28)36(46)41(34(26)44)20-24-9-6-18-48-24)32(27-10-5-11-30(39)33(27)43)38(29,37(42)47)22-7-3-2-4-8-22/h2-16,18,26,28-29,31-32,40,43H,17,19-20H2,1H3.

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

6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 661.76 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4688039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).