5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C74H64Br2N14O5 — CID 164957331

About 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164957331) has the molecular formula C74H64Br2N14O5 and a molecular weight of 1389.23 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 164957331
• Molecular Formula: C74H64Br2N14O5
• Molecular Weight: 1389.23 g/mol
• Exact Mass: 1386.36
• IUPAC Name: 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)CC4)cc2)cc1.Cc1cc(C(=O)N2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccc(-c5n[nH]nc5C)cc4)c3=O)C2)ccc1Br
• InChI: InChI=1S/C41H36BrN7O3.C33H28BrN7O2/c1-26-21-31(13-18-36(26)42)40(50)46-20-19-35-37(25-46)49-39(32(23-43-49)22-28-7-5-4-6-8-28)48(41(35)51)33-14-11-30(12-15-33)38-27(2)44-45-47(38)24-29-9-16-34(52-3)17-10-29;1-20-16-24(10-13-28(20)34)32(42)39-15-14-27-29(19-39)41-31(25(18-35-41)17-22-6-4-3-5-7-22)40(33(27)43)26-11-8-23(9-12-26)30-21(2)36-38-37-30/h4-18,21,23H,19-20,22,24-25H2,1-3H3;3-13,16,18H,14-15,17,19H2,1-2H3,(H,36,37,38)
• InChIKey: BIVGCVSLWNJPBB-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 200.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.23
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164957331) is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)CC4)cc2)cc1.Cc1cc(C(=O)N2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccc(-c5n[nH]nc5C)cc4)c3=O)C2)ccc1Br.

What is the InChIKey of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is BIVGCVSLWNJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36BrN7O3.C33H28BrN7O2/c1-26-21-31(13-18-36(26)42)40(50)46-20-19-35-37(25-46)49-39(32(23-43-49)22-28-7-5-4-6-8-28)48(41(35)51)33-14-11-30(12-15-33)38-27(2)44-45-47(38)24-29-9-16-34(52-3)17-10-29;1-20-16-24(10-13-28(20)34)32(42)39-15-14-27-29(19-39)41-31(25(18-35-41)17-22-6-4-3-5-7-22)40(33(27)43)26-11-8-23(9-12-26)30-21(2)36-38-37-30/h4-18,21,23H,19-20,22,24-25H2,1-3H3;3-13,16,18H,14-15,17,19H2,1-2H3,(H,36,37,38).

What are the key properties of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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 1389.23 g/mol, XLogP of 12.41, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-methylbenzoyl)-7-[4-(5-methyl-2H-triazol-4-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 164957331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).