3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one

C21H27FN4O2 — CID 146251978

IUPAC3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
SMILESC=C(N)C1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C21H27FN4O2/c1-15(23)17-8-10-25(11-9-17)20-21(28)26(14-19(24-20)3-2-12-27)13-16-4-6-18(22)7-5-16/h4-7,14,17,27H,1-3,8-13,23H2
InChIKeyMISXAANLUSVGGN-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.04
Rot. Bonds7

About 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one

3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one (PubChem CID 146251978) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
PubChem CID146251978
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
SMILESC=C(N)C1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C21H27FN4O2/c1-15(23)17-8-10-25(11-9-17)20-21(28)26(14-19(24-20)3-2-12-27)13-16-4-6-18(22)7-5-16/h4-7,14,17,27H,1-3,8-13,23H2
InChIKeyMISXAANLUSVGGN-UHFFFAOYSA-N
XLogP2.04
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one with MolForge

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Related Compounds

US11028066, Example 46
CID 118610168
US11028066, Example 15
CID 118610186
US11028066, Example 14
CID 118610199
5-[3-[(dimethylamino)methyl]phenyl]-1-ethyl-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 177662241
N-benzyl-4-ethyl-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopyrazine-2-carboxamide
CID 177662764
1-ethyl-5-(5-fluoro-2-methylphenyl)-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 177663260
1-ethyl-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-phenylpyrazin-2-one
CID 177664600
5-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 177664724
3-Piperazin-1-yl-1-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-one
CID 10245675
(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 58581595
N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 67317864
(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 68806558

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
The IUPAC name of 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one (CID 146251978) is 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one.
What is the SMILES notation for 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
The canonical SMILES for 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one is C=C(N)C1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
The InChIKey is MISXAANLUSVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15(23)17-8-10-25(11-9-17)20-21(28)26(14-19(24-20)3-2-12-27)13-16-4-6-18(22)7-5-16/h4-7,14,17,27H,1-3,8-13,23H2.
What are the key properties of 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one?
3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one has a molecular weight of 386.47 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one is sourced from PubChem (CID 146251978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).