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

C29H19BrCl2F3N3O5 — CID 3298635

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

9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 3298635) has the molecular formula C29H19BrCl2F3N3O5 and a molecular weight of 697.29 g/mol. Its IUPAC name is 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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: 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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: 3298635
• Molecular Formula: C29H19BrCl2F3N3O5
• Molecular Weight: 697.29 g/mol
• Exact Mass: 694.98
• IUPAC Name: 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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: CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(c4cc(Cl)ccc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C29H19BrCl2F3N3O5/c1-37(26-18(32)5-7-21(36-26)29(33,34)35)38-27(42)13-4-3-12-14(23(13)28(38)43)9-16-24(20(40)10-17(30)25(16)41)22(12)15-8-11(31)2-6-19(15)39/h2-3,5-8,10,13-14,22-23,39H,4,9H2,1H3
• InChIKey: BICCYIWSECIMDQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.29
LogP ≤ 5	5.93
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 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 3298635) is 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(c4cc(Cl)ccc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

What is the InChIKey of 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 BICCYIWSECIMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrCl2F3N3O5/c1-37(26-18(32)5-7-21(36-26)29(33,34)35)38-27(42)13-4-3-12-14(23(13)28(38)43)9-16-24(20(40)10-17(30)25(16)41)22(12)15-8-11(31)2-6-19(15)39/h2-3,5-8,10,13-14,22-23,39H,4,9H2,1H3.

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

9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 697.29 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(5-chloro-2-hydroxyphenyl)-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 3298635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).