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

C30H28BrClN4O5 — CID 155285737

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

N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 155285737) has the molecular formula C30H28BrClN4O5 and a molecular weight of 639.93 g/mol. Its IUPAC name is N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• PubChem CID: 155285737
• Molecular Formula: C30H28BrClN4O5
• Molecular Weight: 639.93 g/mol
• Exact Mass: 638.09
• IUPAC Name: N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• SMILES: COCCOc1ccc(-n2c(C(=O)NCc3ccccc3)c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C30H28BrClN4O5/c1-40-15-16-41-23-10-8-22(9-11-23)36-27(28(37)33-18-20-5-3-2-4-6-20)26-19-34(13-14-35(26)30(36)39)29(38)21-7-12-24(31)25(32)17-21/h2-12,17H,13-16,18-19H2,1H3,(H,33,37)
• InChIKey: MMSGZUZUUZMADU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.93
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 155285737) is N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

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

The canonical SMILES for N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is COCCOc1ccc(-n2c(C(=O)NCc3ccccc3)c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1.

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

The InChIKey is MMSGZUZUUZMADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN4O5/c1-40-15-16-41-23-10-8-22(9-11-23)36-27(28(37)33-18-20-5-3-2-4-6-20)26-19-34(13-14-35(26)30(36)39)29(38)21-7-12-24(31)25(32)17-21/h2-12,17H,13-16,18-19H2,1H3,(H,33,37).

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

N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 639.93 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-7-(4-bromo-3-chlorobenzoyl)-2-[4-(2-methoxyethoxy)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 155285737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).