1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one

C12H16ClN3O2 — CID 114561652

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one
SMILESO=C(Cn1ccnc(Cl)c1=O)N1CCCCCC1
InChIInChI=1S/C12H16ClN3O2/c13-11-12(18)16(8-5-14-11)9-10(17)15-6-3-1-2-4-7-15/h5,8H,1-4,6-7,9H2
InChIKeyXKESETZJUGYUAF-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.30
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one

1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one (PubChem CID 114561652) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one
PubChem CID114561652
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one
SMILESO=C(Cn1ccnc(Cl)c1=O)N1CCCCCC1
InChIInChI=1S/C12H16ClN3O2/c13-11-12(18)16(8-5-14-11)9-10(17)15-6-3-1-2-4-7-15/h5,8H,1-4,6-7,9H2
InChIKeyXKESETZJUGYUAF-UHFFFAOYSA-N
XLogP1.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 55048705
3-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrazin-2-one
CID 114561830
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
1-(4-chlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7118509
3-[2-(azepan-1-yl)-2-oxoethyl]pyrido[2,3-d]pyrimidin-4-one
CID 18165495
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433777
2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-piperidin-1-ylethanone
CID 141178949
2-(3-chloro-2-oxopyrazin-1-yl)-N-(oxan-4-yl)acetamide
CID 114561538
5-bromo-6-methyl-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66309620
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243697
2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66401124
1-(azepan-1-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethanone
CID 115944318

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one (CID 114561652) is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one is O=C(Cn1ccnc(Cl)c1=O)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one?
The InChIKey is XKESETZJUGYUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-12(18)16(8-5-14-11)9-10(17)15-6-3-1-2-4-7-15/h5,8H,1-4,6-7,9H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one?
1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one has a molecular weight of 269.73 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one is sourced from PubChem (CID 114561652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).