5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one

C16H21NO3 — CID 123745622

IUPAC5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
SMILESCCC1CCOC(c2ccc3c(c2C)COC3=O)CN1
InChIInChI=1S/C16H21NO3/c1-3-11-6-7-19-15(8-17-11)12-4-5-13-14(10(12)2)9-20-16(13)18/h4-5,11,15,17H,3,6-9H2,1-2H3
InChIKeyBFWZHJMQQDWDEI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds2

About 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one

5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one (PubChem CID 123745622) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
PubChem CID123745622
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
SMILESCCC1CCOC(c2ccc3c(c2C)COC3=O)CN1
InChIInChI=1S/C16H21NO3/c1-3-11-6-7-19-15(8-17-11)12-4-5-13-14(10(12)2)9-20-16(13)18/h4-5,11,15,17H,3,6-9H2,1-2H3
InChIKeyBFWZHJMQQDWDEI-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
4-methyl-5-[(2R)-6-methylmorpholin-2-yl]-3H-2-benzofuran-1-one
CID 137351137
5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351197
5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 159049369
5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 90247546
4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 137350801
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-4-yl] N-methylcarbamate
CID 137350947
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
CID 86730513
2-(4-bromothiophen-2-yl)-5-ethyl-1,4-oxazepane
CID 107355176
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one (CID 123745622) is 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one is CCC1CCOC(c2ccc3c(c2C)COC3=O)CN1.
What is the InChIKey of 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is BFWZHJMQQDWDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-11-6-7-19-15(8-17-11)12-4-5-13-14(10(12)2)9-20-16(13)18/h4-5,11,15,17H,3,6-9H2,1-2H3.
What are the key properties of 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one?
5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123745622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).