ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate

C15H23NO2 — CID 166944723

IUPACethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate
SMILESCCOC(=O)C1=CN2CCC(CC)CC2=CCC1
InChIInChI=1S/C15H23NO2/c1-3-12-8-9-16-11-13(15(17)18-4-2)6-5-7-14(16)10-12/h7,11-12H,3-6,8-10H2,1-2H3
InChIKeyOUZQPJPMNALHEF-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.23
Rot. Bonds3

About ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate

ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate (PubChem CID 166944723) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate
PubChem CID166944723
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate
SMILESCCOC(=O)C1=CN2CCC(CC)CC2=CCC1
InChIInChI=1S/C15H23NO2/c1-3-12-8-9-16-11-13(15(17)18-4-2)6-5-7-14(16)10-12/h7,11-12H,3-6,8-10H2,1-2H3
InChIKeyOUZQPJPMNALHEF-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate?
The IUPAC name of ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate (CID 166944723) is ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate?
The canonical SMILES for ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate is CCOC(=O)C1=CN2CCC(CC)CC2=CCC1.
What is the InChIKey of ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate?
The InChIKey is OUZQPJPMNALHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-12-8-9-16-11-13(15(17)18-4-2)6-5-7-14(16)10-12/h7,11-12H,3-6,8-10H2,1-2H3.
What are the key properties of ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate?
ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-1,2,3,4,8,9-hexahydropyrido[1,2-a]azepine-7-carboxylate is sourced from PubChem (CID 166944723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).