11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H25F3N2O3 — CID 78523004

About 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78523004) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78523004
• Molecular Formula: C26H25F3N2O3
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.18
• IUPAC Name: 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc(CN2CC3CC(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
• InChIKey: WYFDTSRNXVCYEM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78523004) is 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(CN2CC3CC(C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)cc1.

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

The InChIKey is WYFDTSRNXVCYEM-UHFFFAOYSA-N. 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.

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

11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 470.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78523004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).