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

C21H27N3O3 — CID 91914321

IUPAC2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)N(CC)Cc1ccncc1)CCCCC2
InChIInChI=1S/C21H27N3O3/c1-3-23(15-16-9-11-22-12-10-16)21(26)20-17-8-6-5-7-13-24(17)19(25)14-18(20)27-4-2/h9-12,14H,3-8,13,15H2,1-2H3
InChIKeyLPJREAPPTKBTBQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.03
Rot. Bonds6

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

2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91914321) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID91914321
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)N(CC)Cc1ccncc1)CCCCC2
InChIInChI=1S/C21H27N3O3/c1-3-23(15-16-9-11-22-12-10-16)21(26)20-17-8-6-5-7-13-24(17)19(25)14-18(20)27-4-2/h9-12,14H,3-8,13,15H2,1-2H3
InChIKeyLPJREAPPTKBTBQ-UHFFFAOYSA-N
XLogP3.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91914321) is 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CCOc1cc(=O)n2c(c1C(=O)N(CC)Cc1ccncc1)CCCCC2.
What is the InChIKey of 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is LPJREAPPTKBTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-23(15-16-9-11-22-12-10-16)21(26)20-17-8-6-5-7-13-24(17)19(25)14-18(20)27-4-2/h9-12,14H,3-8,13,15H2,1-2H3.
What are the key properties of 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91914321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).