(1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H26F3N2O3+ — CID 7674748

About (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7674748) has the molecular formula C26H26F3N2O3+ and a molecular weight of 471.50 g/mol. Its IUPAC name is (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7674748
• Molecular Formula: C26H26F3N2O3+
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.19
• IUPAC Name: (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc(C[NH+]2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)cc1
• InChI: InChI=1S/C26H25F3N2O3/c1-33-21-6-2-17(3-7-21)13-30-14-18-12-20(16-30)24-11-10-23(25(32)31(24)15-18)19-4-8-22(9-5-19)34-26(27,28)29/h2-11,18,20H,12-16H2,1H3/p+1/t18-,20+/m0/s1
• InChIKey: WYFDTSRNXVCYEM-AZUAARDMSA-O
• XLogP: 3.62
• TPSA: 44.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7674748) is (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(C[NH+]2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)cc1.

What is the InChIKey of (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is WYFDTSRNXVCYEM-AZUAARDMSA-O. The full InChI is InChI=1S/C26H25F3N2O3/c1-33-21-6-2-17(3-7-21)13-30-14-18-12-20(16-30)24-11-10-23(25(32)31(24)15-18)19-4-8-22(9-5-19)34-26(27,28)29/h2-11,18,20H,12-16H2,1H3/p+1/t18-,20+/m0/s1.

What are the key properties of (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 471.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7674748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).