3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one

C18H22FN3O2 — CID 22247920

IUPAC3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESCC1(COc2ccccc2F)CCN(Cc2ncc[nH]c2=O)CC1
InChIInChI=1S/C18H22FN3O2/c1-18(13-24-16-5-3-2-4-14(16)19)6-10-22(11-7-18)12-15-17(23)21-9-8-20-15/h2-5,8-9H,6-7,10-13H2,1H3,(H,21,23)
InChIKeyPPBFUTBHEWVFFZ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.59
Rot. Bonds5

About 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one

3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 22247920) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID22247920
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESCC1(COc2ccccc2F)CCN(Cc2ncc[nH]c2=O)CC1
InChIInChI=1S/C18H22FN3O2/c1-18(13-24-16-5-3-2-4-14(16)19)6-10-22(11-7-18)12-15-17(23)21-9-8-20-15/h2-5,8-9H,6-7,10-13H2,1H3,(H,21,23)
InChIKeyPPBFUTBHEWVFFZ-UHFFFAOYSA-N
XLogP2.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 22247920) is 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one is CC1(COc2ccccc2F)CCN(Cc2ncc[nH]c2=O)CC1.
What is the InChIKey of 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is PPBFUTBHEWVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(13-24-16-5-3-2-4-14(16)19)6-10-22(11-7-18)12-15-17(23)21-9-8-20-15/h2-5,8-9H,6-7,10-13H2,1H3,(H,21,23).
What are the key properties of 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 331.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenoxy)methyl]-4-methylpiperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 22247920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).