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

C41H36BrN7O3 — CID 164957333

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-[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 (PubChem CID 164957333) has the molecular formula C41H36BrN7O3 and a molecular weight of 754.69 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.

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
• PubChem CID: 164957333
• Molecular Formula: C41H36BrN7O3
• Molecular Weight: 754.69 g/mol
• Exact Mass: 753.21
• 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
• SMILES: COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)CC4)cc2)cc1
• InChI: InChI=1S/C41H36BrN7O3/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/h4-18,21,23H,19-20,22,24-25H2,1-3H3
• InChIKey: HTWGNZQPZYDLSJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 99.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 164957333) 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.

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?

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 is COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)CC4)cc2)cc1.

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?

The InChIKey is HTWGNZQPZYDLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36BrN7O3/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/h4-18,21,23H,19-20,22,24-25H2,1-3H3.

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-[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 has a molecular weight of 754.69 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 164957333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).