3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid

C15H18FN3O3 — CID 154967245

IUPAC3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3CNCCN3C2=O)c(F)c1
InChIInChI=1S/C15H18FN3O3/c16-12-7-10(2-4-14(20)21)1-3-13(12)19-9-11-8-17-5-6-18(11)15(19)22/h1,3,7,11,17H,2,4-6,8-9H2,(H,20,21)/t11-/m0/s1
InChIKeyOKZFKJXETJLFML-NSHDSACASA-N
MW307.33 g/mol
LogP1.06
Rot. Bonds4

About 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid

3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 154967245) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID154967245
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3CNCCN3C2=O)c(F)c1
InChIInChI=1S/C15H18FN3O3/c16-12-7-10(2-4-14(20)21)1-3-13(12)19-9-11-8-17-5-6-18(11)15(19)22/h1,3,7,11,17H,2,4-6,8-9H2,(H,20,21)/t11-/m0/s1
InChIKeyOKZFKJXETJLFML-NSHDSACASA-N
XLogP1.06
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid (CID 154967245) is 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(N2C[C@@H]3CNCCN3C2=O)c(F)c1.
What is the InChIKey of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is OKZFKJXETJLFML-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FN3O3/c16-12-7-10(2-4-14(20)21)1-3-13(12)19-9-11-8-17-5-6-18(11)15(19)22/h1,3,7,11,17H,2,4-6,8-9H2,(H,20,21)/t11-/m0/s1.
What are the key properties of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 154967245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).