(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C180H164Br6F18N36O16 — CID 164953320

IUPAC(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESC#CCc1cnn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.C#CCc1cnn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nn1C.CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1C.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/2C33H30BrF3N6O2.2C29H23BrF3N5O3.2C28H29BrF3N7O3/c2*1-18-12-25-28(16-41(18)31(44)22-8-11-27(34)26(14-22)33(35,36)37)43-30(23(15-40-43)13-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-19(2)38-17-39-29;2*1-4-5-19-14-35-38-24-15-36(27(40)18-8-11-23(30)22(13-18)29(31,32)33)16(2)12-21(24)28(41)37(26(19)38)20-9-6-17(7-10-20)25(39)34-3;2*1-14(2)8-17-12-34-39-22-13-37(26(41)16-6-7-20(29)19(10-16)28(30,31)32)15(3)9-18(22)27(42)38(25(17)39)23-11-21(24(40)33-4)36(5)35-23/h2*6-11,14-15,17-18,20H,3-5,12-13,16H2,1-2H3,(H,38,39);2*1,6-11,13-14,16H,5,12,15H2,2-3H3,(H,34,39);2*6-7,10-12,14-15H,8-9,13H2,1-5H3,(H,33,40)/t2*18-;2*16-;2*15-/m101010/s1
InChIKeyAVEFVOOUMFAKDB-NUQFONLZSA-N
MW3908.92 g/mol
LogP30.86
Rot. Bonds28

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 164953320) has the molecular formula C180H164Br6F18N36O16 and a molecular weight of 3908.92 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID164953320
Molecular FormulaC180H164Br6F18N36O16
Molecular Weight3908.92 g/mol
Exact Mass3900.79
IUPAC Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESC#CCc1cnn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.C#CCc1cnn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nn1C.CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1C.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/2C33H30BrF3N6O2.2C29H23BrF3N5O3.2C28H29BrF3N7O3/c2*1-18-12-25-28(16-41(18)31(44)22-8-11-27(34)26(14-22)33(35,36)37)43-30(23(15-40-43)13-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-19(2)38-17-39-29;2*1-4-5-19-14-35-38-24-15-36(27(40)18-8-11-23(30)22(13-18)29(31,32)33)16(2)12-21(24)28(41)37(26(19)38)20-9-6-17(7-10-20)25(39)34-3;2*1-14(2)8-17-12-34-39-22-13-37(26(41)16-6-7-20(29)19(10-16)28(30,31)32)15(3)9-18(22)27(42)38(25(17)39)23-11-21(24(40)33-4)36(5)35-23/h2*6-11,14-15,17-18,20H,3-5,12-13,16H2,1-2H3,(H,38,39);2*1,6-11,13-14,16H,5,12,15H2,2-3H3,(H,34,39);2*6-7,10-12,14-15H,8-9,13H2,1-5H3,(H,33,40)/t2*18-;2*16-;2*15-/m101010/s1
InChIKeyAVEFVOOUMFAKDB-NUQFONLZSA-N
XLogP30.86
TPSA567.06 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003908.92
LogP ≤ 530.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Analyze (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 164953320) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is C#CCc1cnn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.C#CCc1cnn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nn1C.CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nn1C.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.
What is the InChIKey of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is AVEFVOOUMFAKDB-NUQFONLZSA-N. The full InChI is InChI=1S/2C33H30BrF3N6O2.2C29H23BrF3N5O3.2C28H29BrF3N7O3/c2*1-18-12-25-28(16-41(18)31(44)22-8-11-27(34)26(14-22)33(35,36)37)43-30(23(15-40-43)13-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-19(2)38-17-39-29;2*1-4-5-19-14-35-38-24-15-36(27(40)18-8-11-23(30)22(13-18)29(31,32)33)16(2)12-21(24)28(41)37(26(19)38)20-9-6-17(7-10-20)25(39)34-3;2*1-14(2)8-17-12-34-39-22-13-37(26(41)16-6-7-20(29)19(10-16)28(30,31)32)15(3)9-18(22)27(42)38(25(17)39)23-11-21(24(40)33-4)36(5)35-23/h2*6-11,14-15,17-18,20H,3-5,12-13,16H2,1-2H3,(H,38,39);2*1,6-11,13-14,16H,5,12,15H2,2-3H3,(H,34,39);2*6-7,10-12,14-15H,8-9,13H2,1-5H3,(H,33,40)/t2*18-;2*16-;2*15-/m101010/s1.
What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 3908.92 g/mol, XLogP of 30.86, 28 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-[(11S)-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]-N,1-dimethylpyrazole-5-carboxamide;3-[(11R)-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]-N,1-dimethylpyrazole-5-carboxamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-5-prop-2-ynyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 164953320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).