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

C188H170Br4Cl4F12N38O14 — CID 164956265

IUPAC2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1
InChIInChI=1S/2C32H30ClF3N6O2.2C31H30BrClN6O2.2C31H25BrF3N7O3/c2*1-18(2)13-22-16-38-42-27-17-40(30(43)21-7-10-26(33)25(15-21)32(34,35)36)19(3)14-24(27)31(44)41(29(22)42)23-8-5-20(6-9-23)28-37-11-12-39(28)4;2*1-18(2)13-22-16-35-39-27-17-37(30(40)21-7-10-25(32)26(33)15-21)19(3)14-24(27)31(41)38(29(22)39)23-8-5-20(6-9-23)28-34-11-12-36(28)4;2*1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2/h2*5-12,15-16,18-19H,13-14,17H2,1-4H3;2*5-12,15-16,18-19H,13-14,17H2,1-4H3;2*3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t4*19-;2*17-/m101010/s1
InChIKeyBFDDNQZEFCDZHL-UKNSTGRNSA-N
MW3875.08 g/mol
LogP34.05
Rot. Bonds30

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

2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164956265) has the molecular formula C188H170Br4Cl4F12N38O14 and a molecular weight of 3875.08 g/mol. Its IUPAC name is 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164956265
Molecular FormulaC188H170Br4Cl4F12N38O14
Molecular Weight3875.08 g/mol
Exact Mass3866.91
IUPAC Name2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1
InChIInChI=1S/2C32H30ClF3N6O2.2C31H30BrClN6O2.2C31H25BrF3N7O3/c2*1-18(2)13-22-16-38-42-27-17-40(30(43)21-7-10-26(33)25(15-21)32(34,35)36)19(3)14-24(27)31(44)41(29(22)42)23-8-5-20(6-9-23)28-37-11-12-39(28)4;2*1-18(2)13-22-16-35-39-27-17-37(30(40)21-7-10-25(32)26(33)15-21)19(3)14-24(27)31(41)38(29(22)39)23-8-5-20(6-9-23)28-34-11-12-36(28)4;2*1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2/h2*5-12,15-16,18-19H,13-14,17H2,1-4H3;2*5-12,15-16,18-19H,13-14,17H2,1-4H3;2*3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t4*19-;2*17-/m101010/s1
InChIKeyBFDDNQZEFCDZHL-UKNSTGRNSA-N
XLogP34.05
TPSA538.70 Ų
H-Bond Donors2
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003875.08
LogP ≤ 534.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1044

Analyze 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164956265) is 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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(-c5nccn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nccn5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nc1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)nc1.
What is the InChIKey of 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is BFDDNQZEFCDZHL-UKNSTGRNSA-N. The full InChI is InChI=1S/2C32H30ClF3N6O2.2C31H30BrClN6O2.2C31H25BrF3N7O3/c2*1-18(2)13-22-16-38-42-27-17-40(30(43)21-7-10-26(33)25(15-21)32(34,35)36)19(3)14-24(27)31(44)41(29(22)42)23-8-5-20(6-9-23)28-37-11-12-39(28)4;2*1-18(2)13-22-16-35-39-27-17-37(30(40)21-7-10-25(32)26(33)15-21)19(3)14-24(27)31(41)38(29(22)39)23-8-5-20(6-9-23)28-34-11-12-36(28)4;2*1-17-10-22-25(16-40(17)28(44)19-8-9-24(32)23(12-19)31(33,34)35)42-27(20(15-39-42)11-18-6-4-3-5-7-18)41(29(22)45)30-37-13-21(14-38-30)26(43)36-2/h2*5-12,15-16,18-19H,13-14,17H2,1-4H3;2*5-12,15-16,18-19H,13-14,17H2,1-4H3;2*3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t4*19-;2*17-/m101010/s1.
What are the key properties of 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 3875.08 g/mol, XLogP of 34.05, 30 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;2-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrimidine-5-carboxamide;(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-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]-11-methyl-7-[4-(1-methylimidazol-2-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164956265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).