2-(azepane-1-carbonyl)-5-methoxypyran-4-one

C13H17NO4 — CID 30860237

IUPAC2-(azepane-1-carbonyl)-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCCCCC2)cc1=O
InChIInChI=1S/C13H17NO4/c1-17-12-9-18-11(8-10(12)15)13(16)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
InChIKeyPDAVZTFXHNRVSV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.66
Rot. Bonds2

About 2-(azepane-1-carbonyl)-5-methoxypyran-4-one

2-(azepane-1-carbonyl)-5-methoxypyran-4-one (PubChem CID 30860237) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-5-methoxypyran-4-one
PubChem CID30860237
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(azepane-1-carbonyl)-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCCCCC2)cc1=O
InChIInChI=1S/C13H17NO4/c1-17-12-9-18-11(8-10(12)15)13(16)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
InChIKeyPDAVZTFXHNRVSV-UHFFFAOYSA-N
XLogP1.66
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-5-methoxypyran-4-one?
The IUPAC name of 2-(azepane-1-carbonyl)-5-methoxypyran-4-one (CID 30860237) is 2-(azepane-1-carbonyl)-5-methoxypyran-4-one.
What is the SMILES notation for 2-(azepane-1-carbonyl)-5-methoxypyran-4-one?
The canonical SMILES for 2-(azepane-1-carbonyl)-5-methoxypyran-4-one is COc1coc(C(=O)N2CCCCCC2)cc1=O.
What is the InChIKey of 2-(azepane-1-carbonyl)-5-methoxypyran-4-one?
The InChIKey is PDAVZTFXHNRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12-9-18-11(8-10(12)15)13(16)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3.
What are the key properties of 2-(azepane-1-carbonyl)-5-methoxypyran-4-one?
2-(azepane-1-carbonyl)-5-methoxypyran-4-one has a molecular weight of 251.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-5-methoxypyran-4-one is sourced from PubChem (CID 30860237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).