5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C34H26BrF3N6O2 — CID 164783048

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164783048) has the molecular formula C34H26BrF3N6O2 and a molecular weight of 687.52 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 164783048
• Molecular Formula: C34H26BrF3N6O2
• Molecular Weight: 687.52 g/mol
• Exact Mass: 686.13
• IUPAC Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1ccnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C34H26BrF3N6O2/c1-21-13-15-39-43(21)26-10-8-25(9-11-26)42-31-24(17-22-5-3-2-4-6-22)19-40-44(31)30-20-41(16-14-27(30)33(42)46)32(45)23-7-12-29(35)28(18-23)34(36,37)38/h2-13,15,18-19H,14,16-17,20H2,1H3
• InChIKey: ZXMWCERLUBOJDG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.52
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164783048) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1ccnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1.

What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is ZXMWCERLUBOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrF3N6O2/c1-21-13-15-39-43(21)26-10-8-25(9-11-26)42-31-24(17-22-5-3-2-4-6-22)19-40-44(31)30-20-41(16-14-27(30)33(42)46)32(45)23-7-12-29(35)28(18-23)34(36,37)38/h2-13,15,18-19H,14,16-17,20H2,1H3.

What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 687.52 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164783048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).