2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C19H23N3O3 — CID 91914244

IUPAC2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)NCc1cccnc1)CCCCC2
InChIInChI=1S/C19H23N3O3/c1-2-25-16-11-17(23)22-10-5-3-4-8-15(22)18(16)19(24)21-13-14-7-6-9-20-12-14/h6-7,9,11-12H,2-5,8,10,13H2,1H3,(H,21,24)
InChIKeyJBHROOXIDTZTDZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.30
Rot. Bonds5

About 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91914244) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound Name2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID91914244
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)NCc1cccnc1)CCCCC2
InChIInChI=1S/C19H23N3O3/c1-2-25-16-11-17(23)22-10-5-3-4-8-15(22)18(16)19(24)21-13-14-7-6-9-20-12-14/h6-7,9,11-12H,2-5,8,10,13H2,1H3,(H,21,24)
InChIKeyJBHROOXIDTZTDZ-UHFFFAOYSA-N
XLogP2.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91914244) is 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CCOc1cc(=O)n2c(c1C(=O)NCc1cccnc1)CCCCC2.
What is the InChIKey of 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is JBHROOXIDTZTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-25-16-11-17(23)22-10-5-3-4-8-15(22)18(16)19(24)21-13-14-7-6-9-20-12-14/h6-7,9,11-12H,2-5,8,10,13H2,1H3,(H,21,24).
What are the key properties of 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91914244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).