3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

C18H22FN3O2 — CID 22248556

IUPAC3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(CC(O)c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O2/c19-15-4-2-1-3-14(15)17(23)11-13-5-9-22(10-6-13)12-16-18(24)21-8-7-20-16/h1-4,7-8,13,17,23H,5-6,9-12H2,(H,21,24)
InChIKeyCGDVVHXATXMYCS-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.24
Rot. Bonds5

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

3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 22248556) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID22248556
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(CC(O)c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O2/c19-15-4-2-1-3-14(15)17(23)11-13-5-9-22(10-6-13)12-16-18(24)21-8-7-20-16/h1-4,7-8,13,17,23H,5-6,9-12H2,(H,21,24)
InChIKeyCGDVVHXATXMYCS-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 22248556) is 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is O=c1[nH]ccnc1CN1CCC(CC(O)c2ccccc2F)CC1.
What is the InChIKey of 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is CGDVVHXATXMYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-15-4-2-1-3-14(15)17(23)11-13-5-9-22(10-6-13)12-16-18(24)21-8-7-20-16/h1-4,7-8,13,17,23H,5-6,9-12H2,(H,21,24).
What are the key properties of 3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 331.39 g/mol, XLogP of 2.24, 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)-2-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 22248556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).