5-benzyl-12-(4-bromo-3-methylbenzoyl)-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

C34H30BrN7O2 — CID 165065632

About 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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

5-benzyl-12-(4-bromo-3-methylbenzoyl)-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 (PubChem CID 165065632) has the molecular formula C34H30BrN7O2 and a molecular weight of 648.57 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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.

Molecular Properties

• Compound Name: 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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
• PubChem CID: 165065632
• Molecular Formula: C34H30BrN7O2
• Molecular Weight: 648.57 g/mol
• Exact Mass: 647.16
• IUPAC Name: 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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
• SMILES: Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4ccc(-n5ncnc5C)cc4)c4c(Cc5ccccc5)cnn34)CC2C)ccc1Br
• InChI: InChI=1S/C34H30BrN7O2/c1-21-15-25(9-14-30(21)35)33(43)39-19-31-29(16-22(39)2)34(44)40(27-10-12-28(13-11-27)41-23(3)36-20-38-41)32-26(18-37-42(31)32)17-24-7-5-4-6-8-24/h4-15,18,20,22H,16-17,19H2,1-3H3
• InChIKey: ZXJZFCXPMPRNMD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 90.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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?

The IUPAC name of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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 (CID 165065632) is 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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.

What is the SMILES notation for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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?

The canonical SMILES for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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 is Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4ccc(-n5ncnc5C)cc4)c4c(Cc5ccccc5)cnn34)CC2C)ccc1Br.

What is the InChIKey of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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?

The InChIKey is ZXJZFCXPMPRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrN7O2/c1-21-15-25(9-14-30(21)35)33(43)39-19-31-29(16-22(39)2)34(44)40(27-10-12-28(13-11-27)41-23(3)36-20-38-41)32-26(18-37-42(31)32)17-24-7-5-4-6-8-24/h4-15,18,20,22H,16-17,19H2,1-3H3.

What are the key properties of 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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?

5-benzyl-12-(4-bromo-3-methylbenzoyl)-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 has a molecular weight of 648.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-(4-bromo-3-methylbenzoyl)-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 is sourced from PubChem (CID 165065632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).