(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one

C134H124Br4F12N24O10 — CID 165018436

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one (PubChem CID 165018436) has the molecular formula C134H124Br4F12N24O10 and a molecular weight of 2778.22 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one.

Molecular Properties

• Compound Name: (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one
• PubChem CID: 165018436
• Molecular Formula: C134H124Br4F12N24O10
• Molecular Weight: 2778.22 g/mol
• Exact Mass: 2772.65
• IUPAC Name: (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one
• SMILES: CC(C)Cc1cnn2c1N(c1ccc(C3=NCC(=O)N3C)cc1)C(=O)C1C[C@@H](C)N(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC12.CC(C)Cc1cnn2c1N(c1ccc(C3=NCC(=O)N3C)cc1)C(=O)C1C[C@H](C)N(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC12.Cc1[nH]cnc1-c1ccc(N2C(=O)C3C[C@@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)CC3n3ncc(Cc4ccccc4)c32)cc1.Cc1[nH]cnc1-c1ccc(N2C(=O)C3C[C@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)CC3n3ncc(Cc4ccccc4)c32)cc1
• InChI: InChI=1S/2C35H30BrF3N6O2.2C32H32BrF3N6O3/c2*1-20-14-27-30(18-43(20)33(46)24-10-13-29(36)28(16-24)35(37,38)39)45-32(25(17-42-45)15-22-6-4-3-5-7-22)44(34(27)47)26-11-8-23(9-12-26)31-21(2)40-19-41-31;2*1-17(2)11-21-14-38-42-26-16-40(30(44)20-7-10-25(33)24(13-20)32(34,35)36)18(3)12-23(26)31(45)41(29(21)42)22-8-5-19(6-9-22)28-37-15-27(43)39(28)4/h2*3-13,16-17,19-20,27,30H,14-15,18H2,1-2H3,(H,40,41);2*5-10,13-14,17-18,23,26H,11-12,15-16H2,1-4H3/t2*20-,27?,30?;2*18-,23?,26?/m1010/s1
• InChIKey: KUCXVHOCSPWMEL-KHBAWDNKSA-N
• XLogP: 27.15
• TPSA: 356.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2778.22
LogP ≤ 5	27.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one?

The IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one (CID 165018436) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one.

What is the SMILES notation for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one?

The canonical SMILES for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one is CC(C)Cc1cnn2c1N(c1ccc(C3=NCC(=O)N3C)cc1)C(=O)C1C[C@@H](C)N(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC12.CC(C)Cc1cnn2c1N(c1ccc(C3=NCC(=O)N3C)cc1)C(=O)C1C[C@H](C)N(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC12.Cc1[nH]cnc1-c1ccc(N2C(=O)C3C[C@@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)CC3n3ncc(Cc4ccccc4)c32)cc1.Cc1[nH]cnc1-c1ccc(N2C(=O)C3C[C@H](C)N(C(=O)c4ccc(Br)c(C(F)(F)F)c4)CC3n3ncc(Cc4ccccc4)c32)cc1.

What is the InChIKey of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one?

The InChIKey is KUCXVHOCSPWMEL-KHBAWDNKSA-N. The full InChI is InChI=1S/2C35H30BrF3N6O2.2C32H32BrF3N6O3/c2*1-20-14-27-30(18-43(20)33(46)24-10-13-29(36)28(16-24)35(37,38)39)45-32(25(17-42-45)15-22-6-4-3-5-7-22)44(34(27)47)26-11-8-23(9-12-26)31-21(2)40-19-41-31;2*1-17(2)11-21-14-38-42-26-16-40(30(44)20-7-10-25(33)24(13-20)32(34,35)36)18(3)12-23(26)31(45)41(29(21)42)22-8-5-19(6-9-22)28-37-15-27(43)39(28)4/h2*3-13,16-17,19-20,27,30H,14-15,18H2,1-2H3,(H,40,41);2*5-10,13-14,17-18,23,26H,11-12,15-16H2,1-4H3/t2*20-,27?,30?;2*18-,23?,26?/m1010/s1.

What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one?

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one has a molecular weight of 2778.22 g/mol, XLogP of 27.15, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one is sourced from PubChem (CID 165018436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).