2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H15BrFN3O — CID 116736184

IUPAC2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1cc(F)c(Br)cc1N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H15BrFN3O/c14-9-5-12(11(16)6-10(9)15)17-3-4-18-8(7-17)1-2-13(18)19/h5-6,8H,1-4,7,16H2
InChIKeyHIJDTZQXEZONGZ-UHFFFAOYSA-N
MW328.19 g/mol
LogP1.98
Rot. Bonds1

About 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 116736184) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID116736184
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1cc(F)c(Br)cc1N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H15BrFN3O/c14-9-5-12(11(16)6-10(9)15)17-3-4-18-8(7-17)1-2-13(18)19/h5-6,8H,1-4,7,16H2
InChIKeyHIJDTZQXEZONGZ-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 116736084
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846
3-amino-N-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 82992411
2-[4-(aminomethyl)-2,6-difluorophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855786
4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 114902106
2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114060074
1-(2-amino-5-bromo-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667362
1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 116736254
2-(7-aminoquinolin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103001618
2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 102814227

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 116736184) is 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Nc1cc(F)c(Br)cc1N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is HIJDTZQXEZONGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c14-9-5-12(11(16)6-10(9)15)17-3-4-18-8(7-17)1-2-13(18)19/h5-6,8H,1-4,7,16H2.
What are the key properties of 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 328.19 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 116736184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).