3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one

C18H22FN3O2 — CID 22247953

IUPAC3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(O)(CCc2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O2/c19-15-4-2-1-3-14(15)5-6-18(24)7-11-22(12-8-18)13-16-17(23)21-10-9-20-16/h1-4,9-10,24H,5-8,11-13H2,(H,21,23)
InChIKeyBGFVGSZKFWEULC-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.87
Rot. Bonds5

About 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one

3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 22247953) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID22247953
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(O)(CCc2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O2/c19-15-4-2-1-3-14(15)5-6-18(24)7-11-22(12-8-18)13-16-17(23)21-10-9-20-16/h1-4,9-10,24H,5-8,11-13H2,(H,21,23)
InChIKeyBGFVGSZKFWEULC-UHFFFAOYSA-N
XLogP1.87
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 22247953) is 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one is O=c1[nH]ccnc1CN1CCC(O)(CCc2ccccc2F)CC1.
What is the InChIKey of 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is BGFVGSZKFWEULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-15-4-2-1-3-14(15)5-6-18(24)7-11-22(12-8-18)13-16-17(23)21-10-9-20-16/h1-4,9-10,24H,5-8,11-13H2,(H,21,23).
What are the key properties of 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 331.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2-fluorophenyl)ethyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 22247953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).