2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide

C21H25ClN2O5 — CID 71709723

IUPAC2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)COc1coc(CN2CCCCCC2)cc1=O
InChIInChI=1S/C21H25ClN2O5/c1-27-19-7-6-15(22)10-17(19)23-21(26)14-29-20-13-28-16(11-18(20)25)12-24-8-4-2-3-5-9-24/h6-7,10-11,13H,2-5,8-9,12,14H2,1H3,(H,23,26)
InChIKeyDWUHZIKMNFZVGW-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.70
Rot. Bonds7

About 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide

2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 71709723) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID71709723
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)COc1coc(CN2CCCCCC2)cc1=O
InChIInChI=1S/C21H25ClN2O5/c1-27-19-7-6-15(22)10-17(19)23-21(26)14-29-20-13-28-16(11-18(20)25)12-24-8-4-2-3-5-9-24/h6-7,10-11,13H,2-5,8-9,12,14H2,1H3,(H,23,26)
InChIKeyDWUHZIKMNFZVGW-UHFFFAOYSA-N
XLogP3.70
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51053797
N-(3,5-dichlorophenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51052882
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 870474
2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxy-N-(2-phenylethyl)acetamide
CID 51043639
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
(2S)-1-[[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxamide
CID 52898877
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-N-(2-methoxyphenyl)acetamide
CID 92647718
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 2326605
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
2-(4-bromo-2,5-dimethylphenoxy)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 5183208

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide (CID 71709723) is 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)COc1coc(CN2CCCCCC2)cc1=O.
What is the InChIKey of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is DWUHZIKMNFZVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-27-19-7-6-15(22)10-17(19)23-21(26)14-29-20-13-28-16(11-18(20)25)12-24-8-4-2-3-5-9-24/h6-7,10-11,13H,2-5,8-9,12,14H2,1H3,(H,23,26).
What are the key properties of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 420.89 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 71709723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).