3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile

C21H19FN4O3 — CID 24734194

IUPAC3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3CN(CCOc4ccc(F)cc4)CCN3C2=O)c1
InChIInChI=1S/C21H19FN4O3/c22-16-4-6-18(7-5-16)29-11-10-24-8-9-25-19(14-24)20(27)26(21(25)28)17-3-1-2-15(12-17)13-23/h1-7,12,19H,8-11,14H2
InChIKeyPNBQAUGOZAAGGH-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.23
Rot. Bonds5

About 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile

3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile (PubChem CID 24734194) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile
PubChem CID24734194
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3CN(CCOc4ccc(F)cc4)CCN3C2=O)c1
InChIInChI=1S/C21H19FN4O3/c22-16-4-6-18(7-5-16)29-11-10-24-8-9-25-19(14-24)20(27)26(21(25)28)17-3-1-2-15(12-17)13-23/h1-7,12,19H,8-11,14H2
InChIKeyPNBQAUGOZAAGGH-UHFFFAOYSA-N
XLogP2.23
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[2-(4-fluorophenoxy)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione;hydrochloride
CID 24734177
(8aS)-7-[2-(2,2-difluoroethoxy)ethyl]-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 124733091
3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
CID 102894878
3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
CID 79084884
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
CID 107071997
4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
CID 18540454
3-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
CID 24733509
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
5-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-1H-pyrazole
CID 124948771
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile (CID 24734194) is 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile is N#Cc1cccc(N2C(=O)C3CN(CCOc4ccc(F)cc4)CCN3C2=O)c1.
What is the InChIKey of 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile?
The InChIKey is PNBQAUGOZAAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-16-4-6-18(7-5-16)29-11-10-24-8-9-25-19(14-24)20(27)26(21(25)28)17-3-1-2-15(12-17)13-23/h1-7,12,19H,8-11,14H2.
What are the key properties of 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile?
3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile has a molecular weight of 394.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 24734194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).