3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one

C18H20FN3O — CID 87796670

IUPAC3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(/C=C/c3cccc(F)c3)CC2)c1=O
InChIInChI=1S/C18H20FN3O/c1-21-12-9-20-17(18(21)23)22-10-7-14(8-11-22)5-6-15-3-2-4-16(19)13-15/h2-6,9,12-14H,7-8,10-11H2,1H3/b6-5+
InChIKeyXVAJAKFBEODLHV-AATRIKPKSA-N
MW313.38 g/mol
LogP2.85
Rot. Bonds3

About 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one

3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 87796670) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID87796670
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(/C=C/c3cccc(F)c3)CC2)c1=O
InChIInChI=1S/C18H20FN3O/c1-21-12-9-20-17(18(21)23)22-10-7-14(8-11-22)5-6-15-3-2-4-16(19)13-15/h2-6,9,12-14H,7-8,10-11H2,1H3/b6-5+
InChIKeyXVAJAKFBEODLHV-AATRIKPKSA-N
XLogP2.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one (CID 87796670) is 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCC(/C=C/c3cccc(F)c3)CC2)c1=O.
What is the InChIKey of 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is XVAJAKFBEODLHV-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-21-12-9-20-17(18(21)23)22-10-7-14(8-11-22)5-6-15-3-2-4-16(19)13-15/h2-6,9,12-14H,7-8,10-11H2,1H3/b6-5+.
What are the key properties of 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one?
3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 313.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(3-fluorophenyl)ethenyl]piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 87796670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).