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

C30H21BrCl2F3N3O6 — CID 6662802

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

(3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662802) has the molecular formula C30H21BrCl2F3N3O6 and a molecular weight of 727.32 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662802
• Molecular Formula: C30H21BrCl2F3N3O6
• Molecular Weight: 727.32 g/mol
• Exact Mass: 724.99
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(Cl)c1O
• InChI: InChI=1S/C30H21BrCl2F3N3O6/c1-38(27-17(32)5-6-21(37-27)30(34,35)36)39-28(43)13-4-3-12-14(23(13)29(39)44)9-15-24(19(40)10-16(31)25(15)41)22(12)11-7-18(33)26(42)20(8-11)45-2/h3,5-8,10,13-14,22-23,42H,4,9H2,1-2H3/t13-,14+,22-,23-/m0/s1
• InChIKey: DRADGHRLJFTYRM-SCLZXMFHSA-N
• XLogP: 5.93
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.32
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662802) is (3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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(N(C)c5nc(C(F)(F)F)ccc5Cl)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)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is DRADGHRLJFTYRM-SCLZXMFHSA-N. The full InChI is InChI=1S/C30H21BrCl2F3N3O6/c1-38(27-17(32)5-6-21(37-27)30(34,35)36)39-28(43)13-4-3-12-14(23(13)29(39)44)9-15-24(19(40)10-16(31)25(15)41)22(12)11-7-18(33)26(42)20(8-11)45-2/h3,5-8,10,13-14,22-23,42H,4,9H2,1-2H3/t13-,14+,22-,23-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 727.32 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).