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

C14H14N2O4 — CID 118585728

IUPACmethyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1=CCC=C2C=CC=CN2C1=O
InChIInChI=1S/C14H14N2O4/c1-20-12(17)9-15-13(18)11-7-4-6-10-5-2-3-8-16(10)14(11)19/h2-3,5-8H,4,9H2,1H3,(H,15,18)
InChIKeyRAFQANCFNBHPRU-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.40
Rot. Bonds3

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

methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate (PubChem CID 118585728) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate
PubChem CID118585728
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1=CCC=C2C=CC=CN2C1=O
InChIInChI=1S/C14H14N2O4/c1-20-12(17)9-15-13(18)11-7-4-6-10-5-2-3-8-16(10)14(11)19/h2-3,5-8H,4,9H2,1H3,(H,15,18)
InChIKeyRAFQANCFNBHPRU-UHFFFAOYSA-N
XLogP0.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate (CID 118585728) is methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate is COC(=O)CNC(=O)C1=CCC=C2C=CC=CN2C1=O.
What is the InChIKey of methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate?
The InChIKey is RAFQANCFNBHPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-12(17)9-15-13(18)11-7-4-6-10-5-2-3-8-16(10)14(11)19/h2-3,5-8H,4,9H2,1H3,(H,15,18).
What are the key properties of methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate?
methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate has a molecular weight of 274.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-oxo-9H-pyrido[1,2-a]azepine-7-carbonyl)amino]acetate is sourced from PubChem (CID 118585728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).