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

C28H18BrFINO5 — CID 6662484

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

(3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662484) has the molecular formula C28H18BrFINO5 and a molecular weight of 674.26 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-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-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662484
• Molecular Formula: C28H18BrFINO5
• Molecular Weight: 674.26 g/mol
• Exact Mass: 672.94
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-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](c1ccc(O)c(F)c1)C1=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C28H18BrFINO5/c29-19-11-22(34)25-18(26(19)35)10-17-15(23(25)12-1-8-21(33)20(30)9-12)6-7-16-24(17)28(37)32(27(16)36)14-4-2-13(31)3-5-14/h1-6,8-9,11,16-17,23-24,33H,7,10H2/t16-,17+,23-,24-/m0/s1
• InChIKey: ZYSUBGKYCMGMDT-OOADCZFESA-N
• XLogP: 5.10
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.26
LogP ≤ 5	5.10
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-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-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662484) is (3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-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-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-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-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-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](c1ccc(O)c(F)c1)C1=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is ZYSUBGKYCMGMDT-OOADCZFESA-N. The full InChI is InChI=1S/C28H18BrFINO5/c29-19-11-22(34)25-18(26(19)35)10-17-15(23(25)12-1-8-21(33)20(30)9-12)6-7-16-24(17)28(37)32(27(16)36)14-4-2-13(31)3-5-14/h1-6,8-9,11,16-17,23-24,33H,7,10H2/t16-,17+,23-,24-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 674.26 g/mol, XLogP of 5.10, 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-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).