2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H24BrFN2O5 — CID 5169569

About 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5169569) has the molecular formula C34H24BrFN2O5 and a molecular weight of 639.48 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5169569
• Molecular Formula: C34H24BrFN2O5
• Molecular Weight: 639.48 g/mol
• Exact Mass: 638.09
• IUPAC Name: 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C34H24BrFN2O5/c35-25-16-27(39)30-24(31(25)40)15-23-20(28(30)21-7-4-8-26(36)32(21)41)13-14-22-29(23)34(43)38(33(22)42)19-11-9-18(10-12-19)37-17-5-2-1-3-6-17/h1-13,16,22-23,28-29,37,41H,14-15H2
• InChIKey: ONASSCUYZGQKSG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.48
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5169569) is 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C1C2.

What is the InChIKey of 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is ONASSCUYZGQKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrFN2O5/c35-25-16-27(39)30-24(31(25)40)15-23-20(28(30)21-7-4-8-26(36)32(21)41)13-14-22-29(23)34(43)38(33(22)42)19-11-9-18(10-12-19)37-17-5-2-1-3-6-17/h1-13,16,22-23,28-29,37,41H,14-15H2.

What are the key properties of 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 639.48 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-9-bromo-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5169569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).