(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate

C21H25NO5 — CID 53338063

IUPAC(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
SMILESCCOc1cc(=O)n2c(c1C(=O)OCc1ccc(OC)cc1)CCCCC2
InChIInChI=1S/C21H25NO5/c1-3-26-18-13-19(23)22-12-6-4-5-7-17(22)20(18)21(24)27-14-15-8-10-16(25-2)11-9-15/h8-11,13H,3-7,12,14H2,1-2H3
InChIKeyYXRNVNKBFDJIRL-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.34
Rot. Bonds6

About (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate

(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate (PubChem CID 53338063) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
PubChem CID53338063
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
SMILESCCOc1cc(=O)n2c(c1C(=O)OCc1ccc(OC)cc1)CCCCC2
InChIInChI=1S/C21H25NO5/c1-3-26-18-13-19(23)22-12-6-4-5-7-17(22)20(18)21(24)27-14-15-8-10-16(25-2)11-9-15/h8-11,13H,3-7,12,14H2,1-2H3
InChIKeyYXRNVNKBFDJIRL-UHFFFAOYSA-N
XLogP3.34
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate with MolForge

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Related Compounds

(4-methylphenyl)methyl 2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 53338058
2-ethoxy-1-(4-methylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 91914250
2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91914328
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
2-ethoxy-4-oxo-N-(4-sulfamoylphenyl)-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904521
2-ethoxy-N-(4-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904541
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-ethoxy-6,7,8,9-tetrahydroquinolizin-4-one
CID 91914312
7-ethoxy-N-(4-methylphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 51364640
N-(4-chloro-3-methylphenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91914319
N-(5-chloro-2-methylphenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904505
2-methoxy-4-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 122172141
2-ethoxy-4-oxo-N-(3-propan-2-ylphenyl)-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904530

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate (CID 53338063) is (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate is CCOc1cc(=O)n2c(c1C(=O)OCc1ccc(OC)cc1)CCCCC2.
What is the InChIKey of (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
The InChIKey is YXRNVNKBFDJIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-26-18-13-19(23)22-12-6-4-5-7-17(22)20(18)21(24)27-14-15-8-10-16(25-2)11-9-15/h8-11,13H,3-7,12,14H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate is sourced from PubChem (CID 53338063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).