3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one

C12H20N2O2 — CID 114500316

IUPAC3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one
SMILESCC1CN(C2CCCCNC2=O)CCC1=O
InChIInChI=1S/C12H20N2O2/c1-9-8-14(7-5-11(9)15)10-4-2-3-6-13-12(10)16/h9-10H,2-8H2,1H3,(H,13,16)
InChIKeyYETOQLGFXPJZAH-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.57
Rot. Bonds1

About 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one

3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one (PubChem CID 114500316) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one
PubChem CID114500316
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one
SMILESCC1CN(C2CCCCNC2=O)CCC1=O
InChIInChI=1S/C12H20N2O2/c1-9-8-14(7-5-11(9)15)10-4-2-3-6-13-12(10)16/h9-10H,2-8H2,1H3,(H,13,16)
InChIKeyYETOQLGFXPJZAH-UHFFFAOYSA-N
XLogP0.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
CID 115300701
3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
CID 131702103
3-(azocan-1-yl)piperidin-2-one
CID 90761480
(3R)-3-[(3S)-3-hydroxypiperidin-1-yl]piperidin-2-one
CID 129349003
(3S)-3-[(3S)-3-hydroxypiperidin-1-yl]piperidin-2-one
CID 129349004
1-(2-hydroxycycloheptyl)-3-methylpiperidin-4-one
CID 114500475
3-methylazepan-2-one
CID 581216
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682962
3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one
CID 63343636
(8S,20S)-1,4,10,14,18-pentazatricyclo[18.3.0.04,8]tricosane-9,19-dione
CID 11450995

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one?
The IUPAC name of 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one (CID 114500316) is 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one.
What is the SMILES notation for 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one?
The canonical SMILES for 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one is CC1CN(C2CCCCNC2=O)CCC1=O.
What is the InChIKey of 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one?
The InChIKey is YETOQLGFXPJZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-8-14(7-5-11(9)15)10-4-2-3-6-13-12(10)16/h9-10H,2-8H2,1H3,(H,13,16).
What are the key properties of 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one?
3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one has a molecular weight of 224.30 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one is sourced from PubChem (CID 114500316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).