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

C33H23BrClF3N6O2 — CID 163384274

About 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384274) has the molecular formula C33H23BrClF3N6O2 and a molecular weight of 707.94 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384274
• Molecular Formula: C33H23BrClF3N6O2
• Molecular Weight: 707.94 g/mol
• Exact Mass: 706.07
• IUPAC Name: 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2=O)C1
• InChI: InChI=1S/C33H23BrClF3N6O2/c34-26-11-6-21(17-27(26)35)31(45)41-14-12-25-28(19-41)44-30(22(18-39-44)16-20-4-2-1-3-5-20)43(32(25)46)24-9-7-23(8-10-24)42-15-13-29(40-42)33(36,37)38/h1-11,13,15,17-18H,12,14,16,19H2
• InChIKey: IXDPZAWTBAZAEI-UHFFFAOYSA-N
• XLogP: 6.89
• 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	707.94
LogP ≤ 5	6.89
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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384274) is 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2=O)C1.

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

The InChIKey is IXDPZAWTBAZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrClF3N6O2/c34-26-11-6-21(17-27(26)35)31(45)41-14-12-25-28(19-41)44-30(22(18-39-44)16-20-4-2-1-3-5-20)43(32(25)46)24-9-7-23(8-10-24)42-15-13-29(40-42)33(36,37)38/h1-11,13,15,17-18H,12,14,16,19H2.

What are the key properties of 5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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 707.94 g/mol, XLogP of 6.89, 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-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-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 163384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).