7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C14H16BrN3O2 — CID 102851816

IUPAC7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C(c1ccc(CBr)cc1)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C14H16BrN3O2/c15-7-10-1-3-11(4-2-10)13(19)17-5-6-18-12(9-17)8-16-14(18)20/h1-4,12H,5-9H2,(H,16,20)
InChIKeyOJAUMSDLKASRIL-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.43
Rot. Bonds2

About 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 102851816) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID102851816
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C(c1ccc(CBr)cc1)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C14H16BrN3O2/c15-7-10-1-3-11(4-2-10)13(19)17-5-6-18-12(9-17)8-16-14(18)20/h1-4,12H,5-9H2,(H,16,20)
InChIKeyOJAUMSDLKASRIL-UHFFFAOYSA-N
XLogP1.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 102851816) is 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C(c1ccc(CBr)cc1)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is OJAUMSDLKASRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c15-7-10-1-3-11(4-2-10)13(19)17-5-6-18-12(9-17)8-16-14(18)20/h1-4,12H,5-9H2,(H,16,20).
What are the key properties of 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 338.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(bromomethyl)benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 102851816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).