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

C12H14BrFN4O — CID 116736084

IUPAC7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1cc(F)c(Br)cc1N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H14BrFN4O/c13-8-3-11(10(15)4-9(8)14)17-1-2-18-7(6-17)5-16-12(18)19/h3-4,7H,1-2,5-6,15H2,(H,16,19)
InChIKeyZREHLDQJAKMBCJ-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.38
Rot. Bonds1

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

7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 116736084) has the molecular formula C12H14BrFN4O and a molecular weight of 329.17 g/mol. Its IUPAC name is 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID116736084
Molecular FormulaC12H14BrFN4O
Molecular Weight329.17 g/mol
Exact Mass328.03
IUPAC Name7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1cc(F)c(Br)cc1N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H14BrFN4O/c13-8-3-11(10(15)4-9(8)14)17-1-2-18-7(6-17)5-16-12(18)19/h3-4,7H,1-2,5-6,15H2,(H,16,19)
InChIKeyZREHLDQJAKMBCJ-UHFFFAOYSA-N
XLogP1.38
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 116736084) is 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Nc1cc(F)c(Br)cc1N1CCN2C(=O)NCC2C1.
What is the InChIKey of 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is ZREHLDQJAKMBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O/c13-8-3-11(10(15)4-9(8)14)17-1-2-18-7(6-17)5-16-12(18)19/h3-4,7H,1-2,5-6,15H2,(H,16,19).
What are the key properties of 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 329.17 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-5-bromo-4-fluorophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 116736084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).