2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide

C21H25FN2O4 — CID 71707658

IUPAC2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(COc1coc(CN2CCCCCC2)cc1=O)NCc1cccc(F)c1
InChIInChI=1S/C21H25FN2O4/c22-17-7-5-6-16(10-17)12-23-21(26)15-28-20-14-27-18(11-19(20)25)13-24-8-3-1-2-4-9-24/h5-7,10-11,14H,1-4,8-9,12-13,15H2,(H,23,26)
InChIKeyFPSLRRJYIQTCBO-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.85
Rot. Bonds7

About 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide

2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 71707658) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID71707658
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(COc1coc(CN2CCCCCC2)cc1=O)NCc1cccc(F)c1
InChIInChI=1S/C21H25FN2O4/c22-17-7-5-6-16(10-17)12-23-21(26)15-28-20-14-27-18(11-19(20)25)13-24-8-3-1-2-4-9-24/h5-7,10-11,14H,1-4,8-9,12-13,15H2,(H,23,26)
InChIKeyFPSLRRJYIQTCBO-UHFFFAOYSA-N
XLogP2.85
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxy-N-(2-phenylethyl)acetamide
CID 51043639
N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxyacetamide
CID 51044682
N-[(4-fluorophenyl)methyl]-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 71829044
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
N-[4-[2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]phenyl]acetamide
CID 71700457
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41184730
N-cyclopentyl-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 18575688
2-(2-bromo-4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]acetamide
CID 46447882
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933
N-(3-acetylphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51054597
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178584
2-(4-bromo-2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767851

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide (CID 71707658) is 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide is O=C(COc1coc(CN2CCCCCC2)cc1=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is FPSLRRJYIQTCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c22-17-7-5-6-16(10-17)12-23-21(26)15-28-20-14-27-18(11-19(20)25)13-24-8-3-1-2-4-9-24/h5-7,10-11,14H,1-4,8-9,12-13,15H2,(H,23,26).
What are the key properties of 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide?
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 388.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 71707658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).