2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid

C13H12N2O4 — CID 118585730

IUPAC2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1=CCC=C2C=CC=CN2C1=O
InChIInChI=1S/C13H12N2O4/c16-11(17)8-14-12(18)10-6-3-5-9-4-1-2-7-15(9)13(10)19/h1-2,4-7H,3,8H2,(H,14,18)(H,16,17)
InChIKeyLSQIVYRYPWUMIK-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.31
Rot. Bonds3

About 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid

2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid (PubChem CID 118585730) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid
PubChem CID118585730
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1=CCC=C2C=CC=CN2C1=O
InChIInChI=1S/C13H12N2O4/c16-11(17)8-14-12(18)10-6-3-5-9-4-1-2-7-15(9)13(10)19/h1-2,4-7H,3,8H2,(H,14,18)(H,16,17)
InChIKeyLSQIVYRYPWUMIK-UHFFFAOYSA-N
XLogP0.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid (CID 118585730) is 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1=CCC=C2C=CC=CN2C1=O.
What is the InChIKey of 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid?
The InChIKey is LSQIVYRYPWUMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11(17)8-14-12(18)10-6-3-5-9-4-1-2-7-15(9)13(10)19/h1-2,4-7H,3,8H2,(H,14,18)(H,16,17).
What are the key properties of 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid?
2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetic acid is sourced from PubChem (CID 118585730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).