1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid

C14H18N2O4 — CID 64558614

IUPAC1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid
SMILESCn1ccc(C(=O)N2CCCCCC2C(=O)O)cc1=O
InChIInChI=1S/C14H18N2O4/c1-15-8-6-10(9-12(15)17)13(18)16-7-4-2-3-5-11(16)14(19)20/h6,8-9,11H,2-5,7H2,1H3,(H,19,20)
InChIKeyJOFIUKPBFXOOHU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.85
Rot. Bonds2

About 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid

1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid (PubChem CID 64558614) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid
PubChem CID64558614
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid
SMILESCn1ccc(C(=O)N2CCCCCC2C(=O)O)cc1=O
InChIInChI=1S/C14H18N2O4/c1-15-8-6-10(9-12(15)17)13(18)16-7-4-2-3-5-11(16)14(19)20/h6,8-9,11H,2-5,7H2,1H3,(H,19,20)
InChIKeyJOFIUKPBFXOOHU-UHFFFAOYSA-N
XLogP0.85
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid (CID 64558614) is 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid is Cn1ccc(C(=O)N2CCCCCC2C(=O)O)cc1=O.
What is the InChIKey of 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid?
The InChIKey is JOFIUKPBFXOOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15-8-6-10(9-12(15)17)13(18)16-7-4-2-3-5-11(16)14(19)20/h6,8-9,11H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid?
1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxopyridine-4-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64558614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).