N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C21H26N2O4 — CID 122172075

IUPACN-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCCCC3)c1
InChIInChI=1S/C21H26N2O4/c1-3-27-16-9-7-8-15(12-16)14-22-21(25)20-17-10-5-4-6-11-23(17)19(24)13-18(20)26-2/h7-9,12-13H,3-6,10-11,14H2,1-2H3,(H,22,25)
InChIKeyIZSNJHVLOVDWEX-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.91
Rot. Bonds6

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

N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 122172075) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID122172075
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCCOc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCCCC3)c1
InChIInChI=1S/C21H26N2O4/c1-3-27-16-9-7-8-15(12-16)14-22-21(25)20-17-10-5-4-6-11-23(17)19(24)13-18(20)26-2/h7-9,12-13H,3-6,10-11,14H2,1-2H3,(H,22,25)
InChIKeyIZSNJHVLOVDWEX-UHFFFAOYSA-N
XLogP2.91
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29253233
2-methoxy-4-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 122172141
N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2S)-1-methylazepane-2-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42472499
N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2R)-1-methylazepane-2-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42472501
2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91914328
(4-methoxyphenyl)methyl 2-ethoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
CID 53338063
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 171146330
9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42382229
N-[(3-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 92683249
2-ethoxy-4-oxo-N-(3-propan-2-ylphenyl)-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904530
N-[(3-ethoxyphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 43907292
N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26348089

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 122172075) is N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is CCOc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCCCC3)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is IZSNJHVLOVDWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-27-16-9-7-8-15(12-16)14-22-21(25)20-17-10-5-4-6-11-23(17)19(24)13-18(20)26-2/h7-9,12-13H,3-6,10-11,14H2,1-2H3,(H,22,25).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 122172075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).