2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C29H26BrClN4O4 — CID 155213425

About 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 155213425) has the molecular formula C29H26BrClN4O4 and a molecular weight of 609.91 g/mol. Its IUPAC name is 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• PubChem CID: 155213425
• Molecular Formula: C29H26BrClN4O4
• Molecular Weight: 609.91 g/mol
• Exact Mass: 608.08
• IUPAC Name: 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)c2c3n(c(=O)n2Cc2ccccc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C29H26BrClN4O4/c1-39-22-10-7-19(8-11-22)16-32-27(36)26-25-18-33(28(37)21-9-12-23(30)24(31)15-21)13-14-34(25)29(38)35(26)17-20-5-3-2-4-6-20/h2-12,15H,13-14,16-18H2,1H3,(H,32,36)
• InChIKey: TZOJKPDVVRQTRQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 85.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The IUPAC name of 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 155213425) is 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

What is the SMILES notation for 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The canonical SMILES for 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is COc1ccc(CNC(=O)c2c3n(c(=O)n2Cc2ccccc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1.

What is the InChIKey of 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The InChIKey is TZOJKPDVVRQTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN4O4/c1-39-22-10-7-19(8-11-22)16-32-27(36)26-25-18-33(28(37)21-9-12-23(30)24(31)15-21)13-14-34(25)29(38)35(26)17-20-5-3-2-4-6-20/h2-12,15H,13-14,16-18H2,1H3,(H,32,36).

What are the key properties of 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 609.91 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-(4-bromo-3-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 155213425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).