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

C28H25BrFNO5 — CID 6661834

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

(3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661834) has the molecular formula C28H25BrFNO5 and a molecular weight of 554.41 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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: (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661834
• Molecular Formula: C28H25BrFNO5
• Molecular Weight: 554.41 g/mol
• Exact Mass: 553.09
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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=C1[C@@H](c1cccc(F)c1O)C1=CC[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C28H25BrFNO5/c29-19-12-21(32)24-18(25(19)33)11-17-14(22(24)15-7-4-8-20(30)26(15)34)9-10-16-23(17)28(36)31(27(16)35)13-5-2-1-3-6-13/h4,7-9,12-13,16-17,22-23,34H,1-3,5-6,10-11H2/t16-,17+,22+,23-/m0/s1
• InChIKey: OXJXVEMZWAEJFY-QOKUDNMUSA-N
• XLogP: 4.63
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.41
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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 (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661834) is (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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 (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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 (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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=C1[C@@H](c1cccc(F)c1O)C1=CC[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is OXJXVEMZWAEJFY-QOKUDNMUSA-N. The full InChI is InChI=1S/C28H25BrFNO5/c29-19-12-21(32)24-18(25(19)33)11-17-14(22(24)15-7-4-8-20(30)26(15)34)9-10-16-23(17)28(36)31(27(16)35)13-5-2-1-3-6-13/h4,7-9,12-13,16-17,22-23,34H,1-3,5-6,10-11H2/t16-,17+,22+,23-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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 554.41 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-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 6661834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).