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

C30H19BrClF6N3O6 — CID 6662232

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

(3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662232) has the molecular formula C30H19BrClF6N3O6 and a molecular weight of 746.84 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662232
• Molecular Formula: C30H19BrClF6N3O6
• Molecular Weight: 746.84 g/mol
• Exact Mass: 745.00
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cc(OC(F)(F)F)ccc4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C30H19BrClF6N3O6/c1-40(26-18(32)5-7-21(39-26)29(33,34)35)41-27(45)13-4-3-12-14(23(13)28(41)46)9-16-24(20(43)10-17(31)25(16)44)22(12)15-8-11(2-6-19(15)42)47-30(36,37)38/h2-3,5-8,10,13-14,22-23,42H,4,9H2,1H3/t13-,14+,22+,23-/m0/s1
• InChIKey: IUYWZEGJUXZKFT-MGKKZLQRSA-N
• XLogP: 6.17
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.84
LogP ≤ 5	6.17
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-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662232) is (3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cc(OC(F)(F)F)ccc4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

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

The InChIKey is IUYWZEGJUXZKFT-MGKKZLQRSA-N. The full InChI is InChI=1S/C30H19BrClF6N3O6/c1-40(26-18(32)5-7-21(39-26)29(33,34)35)41-27(45)13-4-3-12-14(23(13)28(41)46)9-16-24(20(43)10-17(31)25(16)44)22(12)15-8-11(2-6-19(15)42)47-30(36,37)38/h2-3,5-8,10,13-14,22-23,42H,4,9H2,1H3/t13-,14+,22+,23-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 746.84 g/mol, XLogP of 6.17, 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-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).