5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C61H56BrCl2F3N14O4 — CID 170408665

About 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 170408665) has the molecular formula C61H56BrCl2F3N14O4 and a molecular weight of 1257.02 g/mol. Its IUPAC name is 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-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-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 170408665
• Molecular Formula: C61H56BrCl2F3N14O4
• Molecular Weight: 1257.02 g/mol
• Exact Mass: 1254.31
• IUPAC Name: 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nncn5CCC(C)Cc5cnn6c7c(c(=O)n(-c8ccc(-c9nncn9C)cc8)c56)CC(C)N(C(=O)c5ccc(Cl)c(C(F)(F)F)c5)C7)cc4)c12)CC(C)N(C(=O)c1ccc(Br)c(Cl)c1)C3
• InChI: InChI=1S/C61H56BrCl2F3N14O4/c1-33(2)21-41-27-70-80-51-30-77(58(83)40-11-17-48(62)50(64)26-40)36(5)24-45(51)59(84)78(55(41)80)44-15-9-38(10-16-44)54-73-69-32-75(54)20-19-34(3)22-42-28-71-81-52-29-76(57(82)39-12-18-49(63)47(25-39)61(65,66)67)35(4)23-46(52)60(85)79(56(42)81)43-13-7-37(8-14-43)53-72-68-31-74(53)6/h7-18,25-28,31-36H,19-24,29-30H2,1-6H3
• InChIKey: FSVHWERRMNXQJT-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 180.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.02
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-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-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 170408665) is 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-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-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-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-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nncn5CCC(C)Cc5cnn6c7c(c(=O)n(-c8ccc(-c9nncn9C)cc8)c56)CC(C)N(C(=O)c5ccc(Cl)c(C(F)(F)F)c5)C7)cc4)c12)CC(C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.

What is the InChIKey of 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is FSVHWERRMNXQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56BrCl2F3N14O4/c1-33(2)21-41-27-70-80-51-30-77(58(83)40-11-17-48(62)50(64)26-40)36(5)24-45(51)59(84)78(55(41)80)44-15-9-38(10-16-44)54-73-69-32-75(54)20-19-34(3)22-42-28-71-81-52-29-76(57(82)39-12-18-49(63)47(25-39)61(65,66)67)35(4)23-46(52)60(85)79(56(42)81)43-13-7-37(8-14-43)53-72-68-31-74(53)6/h7-18,25-28,31-36H,19-24,29-30H2,1-6H3.

What are the key properties of 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-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 1257.02 g/mol, XLogP of 11.07, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-[12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-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 170408665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).