3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one

C13H15BrN5O2+ — CID 90283763

IUPAC3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
SMILESN[N+]12C=CN=CC1=C(C1CN3C(=O)CCC3CO1)N=C2Br
InChIInChI=1S/C13H15BrN5O2/c14-13-17-12(9-5-16-3-4-19(9,13)15)10-6-18-8(7-21-10)1-2-11(18)20/h3-5,8,10H,1-2,6-7,15H2/q+1
InChIKeyBSKZKLLJNCZPJF-UHFFFAOYSA-N
MW353.20 g/mol
LogP0.60
Rot. Bonds1

About 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one

3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one (PubChem CID 90283763) has the molecular formula C13H15BrN5O2+ and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
PubChem CID90283763
Molecular FormulaC13H15BrN5O2+
Molecular Weight353.20 g/mol
Exact Mass352.04
IUPAC Name3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
SMILESN[N+]12C=CN=CC1=C(C1CN3C(=O)CCC3CO1)N=C2Br
InChIInChI=1S/C13H15BrN5O2/c14-13-17-12(9-5-16-3-4-19(9,13)15)10-6-18-8(7-21-10)1-2-11(18)20/h3-5,8,10H,1-2,6-7,15H2/q+1
InChIKeyBSKZKLLJNCZPJF-UHFFFAOYSA-N
XLogP0.60
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-amino-1-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283156
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide
CID 90283054
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283611
4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311609
2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 102814227
(3R,9aR)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-8-tert-butyl-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-6-one
CID 121457395
2-[5-(aminomethyl)pyrazin-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857162
2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 116736184
(3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
CID 134477028
2-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855437
2-(5-aminopyrazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862708
2-[6-(methylamino)pyrimidin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863201

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?
The IUPAC name of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one (CID 90283763) is 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one is N[N+]12C=CN=CC1=C(C1CN3C(=O)CCC3CO1)N=C2Br.
What is the InChIKey of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?
The InChIKey is BSKZKLLJNCZPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN5O2/c14-13-17-12(9-5-16-3-4-19(9,13)15)10-6-18-8(7-21-10)1-2-11(18)20/h3-5,8,10H,1-2,6-7,15H2/q+1.
What are the key properties of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?
3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one has a molecular weight of 353.20 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 90283763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).