(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C194H172Br4Cl2F18N36O14 — CID 164954454

IUPAC(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.C[C@@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(C(F)(F)F)c1.C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4ncnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4ncnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/2C34H27BrF3N7O2.2C33H30ClF3N6O2.2C30H29BrF3N5O3/c2*1-20-14-26-29(18-43(20)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-40-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-39-19-41-42(30)2;2*1-19-14-25-28(18-41(19)31(44)22-8-11-27(34)26(16-22)33(35,36)37)43-30(23(17-39-43)15-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-38-12-13-40(29)2;2*1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4/h2*3-13,16-17,19-20H,14-15,18H2,1-2H3;2*6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3;2*5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40)/t2*20-;2*19-;2*17-/m101010/s1
InChIKeyAZFOFLKRMOSTMR-OVQOXKAFSA-N
MW3964.23 g/mol
LogP36.28
Rot. Bonds30

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164954454) has the molecular formula C194H172Br4Cl2F18N36O14 and a molecular weight of 3964.23 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164954454
Molecular FormulaC194H172Br4Cl2F18N36O14
Molecular Weight3964.23 g/mol
Exact Mass3956.97
IUPAC Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.C[C@@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(C(F)(F)F)c1.C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4ncnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4ncnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/2C34H27BrF3N7O2.2C33H30ClF3N6O2.2C30H29BrF3N5O3/c2*1-20-14-26-29(18-43(20)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-40-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-39-19-41-42(30)2;2*1-19-14-25-28(18-41(19)31(44)22-8-11-27(34)26(16-22)33(35,36)37)43-30(23(17-39-43)15-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-38-12-13-40(29)2;2*1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4/h2*3-13,16-17,19-20H,14-15,18H2,1-2H3;2*6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3;2*5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40)/t2*20-;2*19-;2*17-/m101010/s1
InChIKeyAZFOFLKRMOSTMR-OVQOXKAFSA-N
XLogP36.28
TPSA512.92 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds30
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003964.23
LogP ≤ 536.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Analyze (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164954454) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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 (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.C[C@@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(C(F)(F)F)c1.C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4ncnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4ncnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is AZFOFLKRMOSTMR-OVQOXKAFSA-N. The full InChI is InChI=1S/2C34H27BrF3N7O2.2C33H30ClF3N6O2.2C30H29BrF3N5O3/c2*1-20-14-26-29(18-43(20)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-40-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-39-19-41-42(30)2;2*1-19-14-25-28(18-41(19)31(44)22-8-11-27(34)26(16-22)33(35,36)37)43-30(23(17-39-43)15-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-38-12-13-40(29)2;2*1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4/h2*3-13,16-17,19-20H,14-15,18H2,1-2H3;2*6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3;2*5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40)/t2*20-;2*19-;2*17-/m101010/s1.
What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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 3964.23 g/mol, XLogP of 36.28, 30 rotatable bonds, 2 hydrogen bond donors, and 42 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-(2-methyl-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;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-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;4-[(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-methylbenzamide;4-[(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-methylbenzamide;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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 164954454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).