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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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

C201H169Br6ClF15N39O13 — CID 164970005

IUPAC5-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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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
SMILESC=C1N=C(c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)N(C)O1.CC1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CC1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(Cl)c1.CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)ccc12.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1.Cc1ncnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
InChIInChI=1S/C35H28BrF3N6O3.2C34H27BrF3N7O2.C33H27BrF3N7O2.C33H30BrF3N6O2.C32H30BrClN6O2/c1-20-15-27-30(19-43(20)33(46)24-11-14-29(36)28(17-24)35(37,38)39)45-32(25(18-40-45)16-22-7-5-4-6-8-22)44(34(27)47)26-12-9-23(10-13-26)31-41-21(2)48-42(31)3;1-20-14-27-30(18-42(20)32(46)23-8-13-29(35)28(16-23)34(36,37)38)45-31(24(17-40-45)15-22-6-4-3-5-7-22)43(33(27)47)25-9-11-26(12-10-25)44-21(2)39-19-41-44;1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;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;1-19-14-25-28(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;1-19-14-25-28(18-38(19)31(41)22-8-11-26(33)27(34)16-22)40-30(23(17-36-40)15-20-4-3-5-20)39(32(25)42)24-9-6-21(7-10-24)29-35-12-13-37(29)2/h4-14,17-18,20H,2,15-16,19H2,1,3H3;3-13,16-17,19-20H,14-15,18H2,1-2H3;3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);3-11,14-16,18H,12-13,17H2,1-2H3,(H2,38,40,41);6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3;6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3
InChIKeyCZMVUDOQBAWSPR-UHFFFAOYSA-N
MW4138.67 g/mol
LogP38.60
Rot. Bonds30

About 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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

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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 164970005) has the molecular formula C201H169Br6ClF15N39O13 and a molecular weight of 4138.67 g/mol. Its IUPAC name is 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 Name5-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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 CID164970005
Molecular FormulaC201H169Br6ClF15N39O13
Molecular Weight4138.67 g/mol
Exact Mass4129.83
IUPAC Name5-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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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
SMILESC=C1N=C(c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)N(C)O1.CC1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CC1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(Cl)c1.CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)ccc12.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1.Cc1ncnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1
InChIInChI=1S/C35H28BrF3N6O3.2C34H27BrF3N7O2.C33H27BrF3N7O2.C33H30BrF3N6O2.C32H30BrClN6O2/c1-20-15-27-30(19-43(20)33(46)24-11-14-29(36)28(17-24)35(37,38)39)45-32(25(18-40-45)16-22-7-5-4-6-8-22)44(34(27)47)26-12-9-23(10-13-26)31-41-21(2)48-42(31)3;1-20-14-27-30(18-42(20)32(46)23-8-13-29(35)28(16-23)34(36,37)38)45-31(24(17-40-45)15-22-6-4-3-5-7-22)43(33(27)47)25-9-11-26(12-10-25)44-21(2)39-19-41-44;1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;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;1-19-14-25-28(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;1-19-14-25-28(18-38(19)31(41)22-8-11-26(33)27(34)16-22)40-30(23(17-36-40)15-20-4-3-5-20)39(32(25)42)24-9-6-21(7-10-24)29-35-12-13-37(29)2/h4-14,17-18,20H,2,15-16,19H2,1,3H3;3-13,16-17,19-20H,14-15,18H2,1-2H3;3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);3-11,14-16,18H,12-13,17H2,1-2H3,(H2,38,40,41);6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3;6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3
InChIKeyCZMVUDOQBAWSPR-UHFFFAOYSA-N
XLogP38.60
TPSA531.12 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004138.67
LogP ≤ 538.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Analyze 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 164970005) is 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 C=C1N=C(c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)N(C)O1.CC1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CC1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(Cl)c1.CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)ccc12.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1.Cc1ncnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C(C)C3)cc1.
What is the InChIKey of 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 CZMVUDOQBAWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrF3N6O3.2C34H27BrF3N7O2.C33H27BrF3N7O2.C33H30BrF3N6O2.C32H30BrClN6O2/c1-20-15-27-30(19-43(20)33(46)24-11-14-29(36)28(17-24)35(37,38)39)45-32(25(18-40-45)16-22-7-5-4-6-8-22)44(34(27)47)26-12-9-23(10-13-26)31-41-21(2)48-42(31)3;1-20-14-27-30(18-42(20)32(46)23-8-13-29(35)28(16-23)34(36,37)38)45-31(24(17-40-45)15-22-6-4-3-5-7-22)43(33(27)47)25-9-11-26(12-10-25)44-21(2)39-19-41-44;1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;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;1-19-14-25-28(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;1-19-14-25-28(18-38(19)31(41)22-8-11-26(33)27(34)16-22)40-30(23(17-36-40)15-20-4-3-5-20)39(32(25)42)24-9-6-21(7-10-24)29-35-12-13-37(29)2/h4-14,17-18,20H,2,15-16,19H2,1,3H3;3-13,16-17,19-20H,14-15,18H2,1-2H3;3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);3-11,14-16,18H,12-13,17H2,1-2H3,(H2,38,40,41);6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3;6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3.
What are the key properties of 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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?
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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 4138.67 g/mol, XLogP of 38.60, 30 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-5-methylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-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;12-[4-bromo-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 164970005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).