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

C168H148Br5F15N32O12 — CID 165110871

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

bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one (PubChem CID 165110871) has the molecular formula C168H148Br5F15N32O12 and a molecular weight of 3491.73 g/mol. Its IUPAC name is bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one.

Molecular Properties

• Compound Name: bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one
• PubChem CID: 165110871
• Molecular Formula: C168H148Br5F15N32O12
• Molecular Weight: 3491.73 g/mol
• Exact Mass: 3484.76
• IUPAC Name: bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one
• SMILES: CNc1n[nH]c2cc(N3C(=O)C4C[C@H](C)N(C(=O)c5ccc(Br)c(C(F)(F)F)c5)CC4n4ncc(Cc5ccccc5)c43)ccc12.CNc1n[nH]c2cc(N3C(=O)C4C[C@H](C)N(C(=O)c5ccc(Br)c(C(F)(F)F)c5)CC4n4ncc(Cc5ccccc5)c43)ccc12.C[C@@H]1CC2C(=O)N(c3ccc(-c4nccn4C)cc3)c3c(CC4CC4)cnn3C2CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@@H]1CC2C(=O)N(c3ccc(C4=NCC(=O)N4C)cc3)c3c(Cc4ccccc4)cnn3C2CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1CC2C(=O)N(c3ccc(C4=NCC(=O)N4C)cc3)c3c(Cc4ccccc4)cnn3C2CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/2C35H30BrF3N6O3.2C33H29BrF3N7O2.C32H30BrF3N6O2/c2*1-20-14-26-29(19-43(20)33(47)23-10-13-28(36)27(16-23)35(37,38)39)45-32(24(17-41-45)15-21-6-4-3-5-7-21)44(34(26)48)25-11-8-22(9-12-25)31-40-18-30(46)42(31)2;2*1-18-12-24-28(17-42(18)31(45)20-8-11-26(34)25(14-20)33(35,36)37)44-30(21(16-39-44)13-19-6-4-3-5-7-19)43(32(24)46)22-9-10-23-27(15-22)40-41-29(23)38-2;1-18-13-24-27(17-40(18)30(43)21-7-10-26(33)25(15-21)32(34,35)36)42-29(22(16-38-42)14-19-3-4-19)41(31(24)44)23-8-5-20(6-9-23)28-37-11-12-39(28)2/h2*3-13,16-17,20,26,29H,14-15,18-19H2,1-2H3;2*3-11,14-16,18,24,28H,12-13,17H2,1-2H3,(H2,38,40,41);5-12,15-16,18-19,24,27H,3-4,13-14,17H2,1-2H3/t2*20-,26?,29?;2*18-,24?,28?;18-,24?,27?/m10001/s1
• InChIKey: ZXPLYZLFSYZCQB-BYDSBGRVSA-N
• XLogP: 33.16
• TPSA: 456.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3491.73
LogP ≤ 5	33.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one (CID 165110871) is bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one.

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

The canonical SMILES for bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one is CNc1n[nH]c2cc(N3C(=O)C4C[C@H](C)N(C(=O)c5ccc(Br)c(C(F)(F)F)c5)CC4n4ncc(Cc5ccccc5)c43)ccc12.CNc1n[nH]c2cc(N3C(=O)C4C[C@H](C)N(C(=O)c5ccc(Br)c(C(F)(F)F)c5)CC4n4ncc(Cc5ccccc5)c43)ccc12.C[C@@H]1CC2C(=O)N(c3ccc(-c4nccn4C)cc3)c3c(CC4CC4)cnn3C2CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@@H]1CC2C(=O)N(c3ccc(C4=NCC(=O)N4C)cc3)c3c(Cc4ccccc4)cnn3C2CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1CC2C(=O)N(c3ccc(C4=NCC(=O)N4C)cc3)c3c(Cc4ccccc4)cnn3C2CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

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

The InChIKey is ZXPLYZLFSYZCQB-BYDSBGRVSA-N. The full InChI is InChI=1S/2C35H30BrF3N6O3.2C33H29BrF3N7O2.C32H30BrF3N6O2/c2*1-20-14-26-29(19-43(20)33(47)23-10-13-28(36)27(16-23)35(37,38)39)45-32(24(17-41-45)15-21-6-4-3-5-7-21)44(34(26)48)25-11-8-22(9-12-25)31-40-18-30(46)42(31)2;2*1-18-12-24-28(17-42(18)31(45)20-8-11-26(34)25(14-20)33(35,36)37)44-30(21(16-39-44)13-19-6-4-3-5-7-19)43(32(24)46)22-9-10-23-27(15-22)40-41-29(23)38-2;1-18-13-24-27(17-40(18)30(43)21-7-10-26(33)25(15-21)32(34,35)36)42-29(22(16-38-42)14-19-3-4-19)41(31(24)44)23-8-5-20(6-9-23)28-37-11-12-39(28)2/h2*3-13,16-17,20,26,29H,14-15,18-19H2,1-2H3;2*3-11,14-16,18,24,28H,12-13,17H2,1-2H3,(H2,38,40,41);5-12,15-16,18-19,24,27H,3-4,13-14,17H2,1-2H3/t2*20-,26?,29?;2*18-,24?,28?;18-,24?,27?/m10001/s1.

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

bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one has a molecular weight of 3491.73 g/mol, XLogP of 33.16, 25 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis((11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-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-(1-methyl-5-oxo-4H-imidazol-2-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-(1-methyl-5-oxo-4H-imidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-8-one is sourced from PubChem (CID 165110871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).