3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one

C14H19NO4 — CID 82064554

IUPAC3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C14H19NO4/c1-11-14(12(16)6-9-18-11)19-10-13(17)15-7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3
InChIKeyUFISZZFVXMTEIP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.73
Rot. Bonds3

About 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one

3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one (PubChem CID 82064554) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
PubChem CID82064554
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C14H19NO4/c1-11-14(12(16)6-9-18-11)19-10-13(17)15-7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3
InChIKeyUFISZZFVXMTEIP-UHFFFAOYSA-N
XLogP1.73
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepan-1-yl(3,4-dihydro-2H-pyran-6-yl)methanone
CID 71926691
3,4-dihydro-2H-pyran-6-yl-[(2S)-2-methylazepan-1-yl]methanone
CID 164634225
2-(azepane-1-carbonyl)-5-methoxy-4H-pyran-4-one
CID 30860237
2-((6-(azepan-1-ylmethyl)-4-oxo-4H-pyran-3-yl)oxy)acetamide
CID 71707164
2-Methyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064551
N,N-diethyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064556
2-(2-methyl-4-oxopyran-3-yl)oxy-N,N-dipropylacetamide
CID 82064558
N-butyl-N-methyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064560
N-cyclohexyl-N-methyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064570
N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-methoxy-N-methyl-4-oxopyran-2-carboxamide
CID 128238855
3,4-dihydro-2H-pyran-6-yl-(2-methylazepan-1-yl)methanone
CID 132283531
2-Methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one
CID 138026162

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one (CID 82064554) is 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCC(=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The InChIKey is UFISZZFVXMTEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11-14(12(16)6-9-18-11)19-10-13(17)15-7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one has a molecular weight of 265.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 82064554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).