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

C43H39FN4O6 — CID 4648941

About 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-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)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4648941) has the molecular formula C43H39FN4O6 and a molecular weight of 726.81 g/mol. Its IUPAC name is 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4648941
• Molecular Formula: C43H39FN4O6
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.29
• IUPAC Name: 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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(c6ccc(N7CCOCC7)cc6)C(=O)C54)C(c4cccc(F)c4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C43H39FN4O6/c1-25-10-12-27(13-11-25)45-48-40(51)34-24-33-30(37(32-8-5-9-35(44)38(32)49)43(34,42(48)53)26-6-3-2-4-7-26)18-19-31-36(33)41(52)47(39(31)50)29-16-14-28(15-17-29)46-20-22-54-23-21-46/h2-18,31,33-34,36-37,45,49H,19-24H2,1H3
• InChIKey: CANWBISJAUFTSP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4648941) is 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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(c6ccc(N7CCOCC7)cc6)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)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CANWBISJAUFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FN4O6/c1-25-10-12-27(13-11-25)45-48-40(51)34-24-33-30(37(32-8-5-9-35(44)38(32)49)43(34,42(48)53)26-6-3-2-4-7-26)18-19-31-36(33)41(52)47(39(31)50)29-16-14-28(15-17-29)46-20-22-54-23-21-46/h2-18,31,33-34,36-37,45,49H,19-24H2,1H3.

What are the key properties of 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-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)-2-(4-morpholin-4-ylphenyl)-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 726.81 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-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 4648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).