7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one

C26H25BrClN3O3 — CID 159809389

About 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one

7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 159809389) has the molecular formula C26H25BrClN3O3 and a molecular weight of 542.86 g/mol. Its IUPAC name is 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

• Compound Name: 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
• PubChem CID: 159809389
• Molecular Formula: C26H25BrClN3O3
• Molecular Weight: 542.86 g/mol
• Exact Mass: 541.08
• IUPAC Name: 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
• SMILES: C[C@@H](CC(=O)c1c2n(c(=O)n1C1CC1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2)c1ccccc1
• InChI: InChI=1S/C26H25BrClN3O3/c1-16(17-5-3-2-4-6-17)13-23(32)24-22-15-29(25(33)18-7-10-20(27)21(28)14-18)11-12-30(22)26(34)31(24)19-8-9-19/h2-7,10,14,16,19H,8-9,11-13,15H2,1H3/t16-/m0/s1
• InChIKey: NKVDEBKAHUDJDD-INIZCTEOSA-N
• XLogP: 5.43
• TPSA: 64.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one?

The IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one (CID 159809389) is 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one.

What is the SMILES notation for 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one?

The canonical SMILES for 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one is C[C@@H](CC(=O)c1c2n(c(=O)n1C1CC1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2)c1ccccc1.

What is the InChIKey of 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one?

The InChIKey is NKVDEBKAHUDJDD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25BrClN3O3/c1-16(17-5-3-2-4-6-17)13-23(32)24-22-15-29(25(33)18-7-10-20(27)21(28)14-18)11-12-30(22)26(34)31(24)19-8-9-19/h2-7,10,14,16,19H,8-9,11-13,15H2,1H3/t16-/m0/s1.

What are the key properties of 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one?

7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 542.86 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromo-3-chlorobenzoyl)-2-cyclopropyl-1-[(3S)-3-phenylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 159809389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).