1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid

C15H20N2O4 — CID 64559184

IUPAC1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CCn1ccccc1=O
InChIInChI=1S/C15H20N2O4/c18-13-7-3-5-9-16(13)11-8-14(19)17-10-4-1-2-6-12(17)15(20)21/h3,5,7,9,12H,1-2,4,6,8,10-11H2,(H,20,21)
InChIKeyPEPMGDLSMBYKAS-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.09
Rot. Bonds4

About 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid

1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid (PubChem CID 64559184) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid
PubChem CID64559184
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CCn1ccccc1=O
InChIInChI=1S/C15H20N2O4/c18-13-7-3-5-9-16(13)11-8-14(19)17-10-4-1-2-6-12(17)15(20)21/h3,5,7,9,12H,1-2,4,6,8,10-11H2,(H,20,21)
InChIKeyPEPMGDLSMBYKAS-UHFFFAOYSA-N
XLogP1.09
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid (CID 64559184) is 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)CCn1ccccc1=O.
What is the InChIKey of 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid?
The InChIKey is PEPMGDLSMBYKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-13-7-3-5-9-16(13)11-8-14(19)17-10-4-1-2-6-12(17)15(20)21/h3,5,7,9,12H,1-2,4,6,8,10-11H2,(H,20,21).
What are the key properties of 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid?
1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxo-1-pyridinyl)propanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64559184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).