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

C20H23FN2O3 — CID 91914324

IUPAC2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)Nc1ccc(F)cc1C)CCCCC2
InChIInChI=1S/C20H23FN2O3/c1-3-26-17-12-18(24)23-10-6-4-5-7-16(23)19(17)20(25)22-15-9-8-14(21)11-13(15)2/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,25)
InChIKeyRJVCECQRYRJJHV-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.67
Rot. Bonds4

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

2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91914324) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID91914324
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cc(=O)n2c(c1C(=O)Nc1ccc(F)cc1C)CCCCC2
InChIInChI=1S/C20H23FN2O3/c1-3-26-17-12-18(24)23-10-6-4-5-7-16(23)19(17)20(25)22-15-9-8-14(21)11-13(15)2/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,25)
InChIKeyRJVCECQRYRJJHV-UHFFFAOYSA-N
XLogP3.67
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91914324) is 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CCOc1cc(=O)n2c(c1C(=O)Nc1ccc(F)cc1C)CCCCC2.
What is the InChIKey of 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is RJVCECQRYRJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-3-26-17-12-18(24)23-10-6-4-5-7-16(23)19(17)20(25)22-15-9-8-14(21)11-13(15)2/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,25).
What are the key properties of 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(4-fluoro-2-methylphenyl)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91914324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).