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

C61H56Br2ClF3N14O4 — CID 163384128

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

5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384128) has the molecular formula C61H56Br2ClF3N14O4 and a molecular weight of 1301.47 g/mol. Its IUPAC name is 5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-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-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384128
• Molecular Formula: C61H56Br2ClF3N14O4
• Molecular Weight: 1301.47 g/mol
• Exact Mass: 1298.26
• IUPAC Name: 5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1n[nH]nc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)CCc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(CC(C)C)c68)CN(C(=O)c6ccc(Br)c(Cl)c6)C(C)C7)cc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
• InChI: InChI=1S/C61H56Br2ClF3N14O4/c1-31(2)21-40-27-68-80-51-30-77(58(83)39-13-19-48(63)49(64)26-39)34(5)24-44(51)59(84)78(55(40)80)43-16-10-37(11-17-43)54-50(71-75-73-54)20-7-32(3)22-41-28-69-81-52-29-76(57(82)38-12-18-47(62)46(25-38)61(65,66)67)33(4)23-45(52)60(85)79(56(41)81)42-14-8-36(9-15-42)53-35(6)70-74-72-53/h8-19,25-28,31-34H,7,20-24,29-30H2,1-6H3,(H,70,72,74)(H,71,73,75)
• InChIKey: BYNSRJWHSMOTGD-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 202.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.47
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-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-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384128) is 5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-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-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-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-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1n[nH]nc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)CCc5n[nH]nc5-c5ccc(-n6c(=O)c7c(n8ncc(CC(C)C)c68)CN(C(=O)c6ccc(Br)c(Cl)c6)C(C)C7)cc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1.

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

The InChIKey is BYNSRJWHSMOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56Br2ClF3N14O4/c1-31(2)21-40-27-68-80-51-30-77(58(83)39-13-19-48(63)49(64)26-39)34(5)24-44(51)59(84)78(55(40)80)43-16-10-37(11-17-43)54-50(71-75-73-54)20-7-32(3)22-41-28-69-81-52-29-76(57(82)38-12-18-47(62)46(25-38)61(65,66)67)33(4)23-45(52)60(85)79(56(41)81)42-14-8-36(9-15-42)53-35(6)70-74-72-53/h8-19,25-28,31-34H,7,20-24,29-30H2,1-6H3,(H,70,72,74)(H,71,73,75).

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

5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-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 1301.47 g/mol, XLogP of 11.54, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[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]-2H-triazol-4-yl]-2-methylbutyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-2H-triazol-4-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 163384128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).