12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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

C65H54Br2F6N14O5 — CID 163383884

About 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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

12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 163383884) has the molecular formula C65H54Br2F6N14O5 and a molecular weight of 1385.04 g/mol. Its IUPAC name is 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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: 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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: 163383884
• Molecular Formula: C65H54Br2F6N14O5
• Molecular Weight: 1385.04 g/mol
• Exact Mass: 1382.27
• IUPAC Name: 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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(-c5nncn5Cc5cccc(Cc6cnn7c8c(c(=O)n(-c9ccc(-c%10n[nH]c(=O)n%10C)cc9)c67)CC(C)N(C(=O)c6ccc(Br)c(C(F)(F)F)c6)C8)c5)cc4)c12)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
• InChI: InChI=1S/C65H54Br2F6N14O5/c1-34(2)21-43-28-75-86-53-31-82(59(88)41-13-19-51(66)49(26-41)64(68,69)70)35(3)22-47(53)61(90)84(57(43)86)46-17-11-40(12-18-46)56-77-74-33-81(56)30-38-8-6-7-37(24-38)25-44-29-76-87-54-32-83(60(89)42-14-20-52(67)50(27-42)65(71,72)73)36(4)23-48(54)62(91)85(58(44)87)45-15-9-39(10-16-45)55-78-79-63(92)80(55)5/h6-20,24,26-29,33-36H,21-23,25,30-32H2,1-5H3,(H,79,92)
• InChIKey: VALMCHSQGXNVSG-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 200.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.04
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 163383884) is 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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(-c5nncn5Cc5cccc(Cc6cnn7c8c(c(=O)n(-c9ccc(-c%10n[nH]c(=O)n%10C)cc9)c67)CC(C)N(C(=O)c6ccc(Br)c(C(F)(F)F)c6)C8)c5)cc4)c12)CC(C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.

What is the InChIKey of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 VALMCHSQGXNVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H54Br2F6N14O5/c1-34(2)21-43-28-75-86-53-31-82(59(88)41-13-19-51(66)49(26-41)64(68,69)70)35(3)22-47(53)61(90)84(57(43)86)46-17-11-40(12-18-46)56-77-74-33-81(56)30-38-8-6-7-37(24-38)25-44-29-76-87-54-32-83(60(89)42-14-20-52(67)50(27-42)65(71,72)73)36(4)23-48(54)62(91)85(58(44)87)45-15-9-39(10-16-45)55-78-79-63(92)80(55)5/h6-20,24,26-29,33-36H,21-23,25,30-32H2,1-5H3,(H,79,92).

What are the key properties of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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?

12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 1385.04 g/mol, XLogP of 11.21, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-[[3-[[3-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-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]methyl]phenyl]methyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-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 163383884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).