5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one

C14H19NO3 — CID 918943

IUPAC5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCCCCC1
InChIInChI=1S/C14H19NO3/c1-10-9-12(16)18-11(2)13(10)14(17)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyRZKJDHFKDCYBOS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds1

About 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one

5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one (PubChem CID 918943) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one
PubChem CID918943
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCCCCC1
InChIInChI=1S/C14H19NO3/c1-10-9-12(16)18-11(2)13(10)14(17)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyRZKJDHFKDCYBOS-UHFFFAOYSA-N
XLogP2.27
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylpyran-2-one
CID 110699298
5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-4,6-dimethylpyran-2-one
CID 930606
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,6-dimethylpyran-2-one
CID 950132
5-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 163316196
3-(2,4-dimethyl-6-oxopyran-3-carbonyl)-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one
CID 56714078
5-[3-[benzyl(methyl)amino]piperidine-1-carbonyl]-4,6-dimethylpyran-2-one
CID 45217908
5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid
CID 118142541
(5-hydroxy-2-methyl-1-benzofuran-3-yl)-piperidin-1-ylmethanone
CID 800802
(2-methyl-1-benzofuran-3-yl)-piperidin-1-ylmethanone
CID 110703112
4-methyl-6-pentan-2-yl-3-(piperidine-1-carbonyl)pyran-2-one
CID 169418871
5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethylpyran-2-one
CID 45224502
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one?
The IUPAC name of 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one (CID 918943) is 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one.
What is the SMILES notation for 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one?
The canonical SMILES for 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one is Cc1cc(=O)oc(C)c1C(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one?
The InChIKey is RZKJDHFKDCYBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-9-12(16)18-11(2)13(10)14(17)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3.
What are the key properties of 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one?
5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-4,6-dimethylpyran-2-one is sourced from PubChem (CID 918943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).