(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C36H25BrClNO7 — CID 6662795

About (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662795) has the molecular formula C36H25BrClNO7 and a molecular weight of 698.95 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662795
• Molecular Formula: C36H25BrClNO7
• Molecular Weight: 698.95 g/mol
• Exact Mass: 697.05
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(Cl)c1O
• InChI: InChI=1S/C36H25BrClNO7/c1-46-28-14-19(13-26(38)34(28)43)29-21-11-12-22-30(23(21)15-24-31(29)27(40)16-25(37)33(24)42)36(45)39(35(22)44)20-9-7-18(8-10-20)32(41)17-5-3-2-4-6-17/h2-11,13-14,16,22-23,29-30,43H,12,15H2,1H3/t22-,23+,29-,30-/m0/s1
• InChIKey: BHIZMXAZWADSCU-UPMTXXFGSA-N
• XLogP: 6.25
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662795) is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(Cl)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is BHIZMXAZWADSCU-UPMTXXFGSA-N. The full InChI is InChI=1S/C36H25BrClNO7/c1-46-28-14-19(13-26(38)34(28)43)29-21-11-12-22-30(23(21)15-24-31(29)27(40)16-25(37)33(24)42)36(45)39(35(22)44)20-9-7-18(8-10-20)32(41)17-5-3-2-4-6-17/h2-11,13-14,16,22-23,29-30,43H,12,15H2,1H3/t22-,23+,29-,30-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 698.95 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).