5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C165H141Br5ClF12N33O13 — CID 165071360

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 165071360) has the molecular formula C165H141Br5ClF12N33O13 and a molecular weight of 3457.11 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 165071360
• Molecular Formula: C165H141Br5ClF12N33O13
• Molecular Weight: 3457.11 g/mol
• Exact Mass: 3449.68
• IUPAC Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: CC1=C(c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)nn2C)CC=N1.CC1=C(c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)nn2C)CC=N1.CC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn(C)c(=O)[nH]4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CCC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCOC5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
• InChI: InChI=1S/C34H27BrF3N7O3.3C34H29BrF3N7O2.C29H27BrClN5O4/c1-19-14-25-28(18-43(19)31(46)22-10-13-27(35)26(16-22)34(36,37)38)45-30(23(17-39-45)15-20-6-4-3-5-7-20)44(32(25)47)24-11-8-21(9-12-24)29-40-33(48)42(2)41-29;2*1-19-13-25-29(18-43(19)32(46)22-9-10-27(35)26(15-22)34(36,37)38)45-31(23(17-40-45)14-21-7-5-4-6-8-21)44(33(25)47)30-16-28(42(3)41-30)24-11-12-39-20(24)2;1-3-22-15-25-29(18-43(22)32(46)20-9-12-27(35)26(14-20)34(36,37)38)45-31(21(17-40-45)13-19-7-5-4-6-8-19)44(33(25)47)23-10-11-24-28(16-23)41-42-30(24)39-2;1-32-26(37)18-2-5-21(6-3-18)35-27-20(12-17-9-11-40-16-17)14-33-36(27)25-15-34(10-8-22(25)29(35)39)28(38)19-4-7-23(30)24(31)13-19/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,48);2*4-10,12,15-17,19H,11,13-14,18H2,1-3H3;4-12,14,16-17,22H,3,13,15,18H2,1-2H3,(H2,39,41,42);2-7,13-14,17H,8-12,15-16H2,1H3,(H,32,37)
• InChIKey: SUWLVXANZCQPNA-UHFFFAOYSA-N
• XLogP: 29.09
• TPSA: 488.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3457.11
LogP ≤ 5	29.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 165071360) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-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 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CC1=C(c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)nn2C)CC=N1.CC1=C(c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)nn2C)CC=N1.CC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn(C)c(=O)[nH]4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CCC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCOC5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.

What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is SUWLVXANZCQPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrF3N7O3.3C34H29BrF3N7O2.C29H27BrClN5O4/c1-19-14-25-28(18-43(19)31(46)22-10-13-27(35)26(16-22)34(36,37)38)45-30(23(17-39-45)15-20-6-4-3-5-7-20)44(32(25)47)24-11-8-21(9-12-24)29-40-33(48)42(2)41-29;2*1-19-13-25-29(18-43(19)32(46)22-9-10-27(35)26(15-22)34(36,37)38)45-31(23(17-40-45)14-21-7-5-4-6-8-21)44(33(25)47)30-16-28(42(3)41-30)24-11-12-39-20(24)2;1-3-22-15-25-29(18-43(22)32(46)20-9-12-27(35)26(14-20)34(36,37)38)45-31(21(17-40-45)13-19-7-5-4-6-8-19)44(33(25)47)23-10-11-24-28(16-23)41-42-30(24)39-2;1-32-26(37)18-2-5-21(6-3-18)35-27-20(12-17-9-11-40-16-17)14-33-36(27)25-15-34(10-8-22(25)29(35)39)28(38)19-4-7-23(30)24(31)13-19/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,48);2*4-10,12,15-17,19H,11,13-14,18H2,1-3H3;4-12,14,16-17,22H,3,13,15,18H2,1-2H3,(H2,39,41,42);2-7,13-14,17H,8-12,15-16H2,1H3,(H,32,37).

What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-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 3457.11 g/mol, XLogP of 29.09, 26 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-ethyl-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;bis(5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrrol-4-yl)pyrazol-3-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-(1-methyl-5-oxo-4H-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-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-(oxolan-3-ylmethyl)-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 165071360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).