2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid

C13H15FN4O3 — CID 79094464

IUPAC2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
SMILESNc1cc(F)c(N2CCN3C(=O)NCC3C2)cc1C(=O)O
InChIInChI=1S/C13H15FN4O3/c14-9-4-10(15)8(12(19)20)3-11(9)17-1-2-18-7(6-17)5-16-13(18)21/h3-4,7H,1-2,5-6,15H2,(H,16,21)(H,19,20)
InChIKeyAMEGYBHYGUMXRO-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.32
Rot. Bonds2

About 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid

2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid (PubChem CID 79094464) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
PubChem CID79094464
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
SMILESNc1cc(F)c(N2CCN3C(=O)NCC3C2)cc1C(=O)O
InChIInChI=1S/C13H15FN4O3/c14-9-4-10(15)8(12(19)20)3-11(9)17-1-2-18-7(6-17)5-16-13(18)21/h3-4,7H,1-2,5-6,15H2,(H,16,21)(H,19,20)
InChIKeyAMEGYBHYGUMXRO-UHFFFAOYSA-N
XLogP0.32
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid (CID 79094464) is 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid is Nc1cc(F)c(N2CCN3C(=O)NCC3C2)cc1C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
The InChIKey is AMEGYBHYGUMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c14-9-4-10(15)8(12(19)20)3-11(9)17-1-2-18-7(6-17)5-16-13(18)21/h3-4,7H,1-2,5-6,15H2,(H,16,21)(H,19,20).
What are the key properties of 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid has a molecular weight of 294.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid is sourced from PubChem (CID 79094464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).