5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C67H51Br2ClF3N13O4 — CID 163384252

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

5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384252) has the molecular formula C67H51Br2ClF3N13O4 and a molecular weight of 1354.49 g/mol. Its IUPAC name is 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384252
• Molecular Formula: C67H51Br2ClF3N13O4
• Molecular Weight: 1354.49 g/mol
• Exact Mass: 1351.22
• IUPAC Name: 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccc(Cn7cncc7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)CC9)cc7)cc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)cc2)n1C
• InChI: InChI=1S/C67H51Br2ClF3N13O4/c1-39-77-78-60(79(39)2)44-14-20-50(21-15-44)84-62-48(33-76-86(62)59-37-81(27-25-52(59)66(84)90)64(88)46-17-23-55(69)56(70)31-46)29-41-8-10-42(11-9-41)35-82-38-74-34-57(82)43-12-18-49(19-13-43)83-61-47(28-40-6-4-3-5-7-40)32-75-85(61)58-36-80(26-24-51(58)65(83)89)63(87)45-16-22-54(68)53(30-45)67(71,72)73/h3-23,30-34,38H,24-29,35-37H2,1-2H3
• InChIKey: LELZQSUKTOQALN-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 167.75 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.49
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384252) is 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccc(Cn7cncc7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)CC9)cc7)cc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)CC4)cc2)n1C.

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

The InChIKey is LELZQSUKTOQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H51Br2ClF3N13O4/c1-39-77-78-60(79(39)2)44-14-20-50(21-15-44)84-62-48(33-76-86(62)59-37-81(27-25-52(59)66(84)90)64(88)46-17-23-55(69)56(70)31-46)29-41-8-10-42(11-9-41)35-82-38-74-34-57(82)43-12-18-49(19-13-43)83-61-47(28-40-6-4-3-5-7-40)32-75-85(61)58-36-80(26-24-51(58)65(83)89)63(87)45-16-22-54(68)53(30-45)67(71,72)73/h3-23,30-34,38H,24-29,35-37H2,1-2H3.

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

5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1354.49 g/mol, XLogP of 12.08, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-7-[4-[3-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]imidazol-4-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).