1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone

C16H19NO3 — CID 62974685

IUPAC1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(CC(=O)c2cc3ccccc3o2)CCCO1
InChIInChI=1S/C16H19NO3/c1-12-10-17(7-4-8-19-12)11-14(18)16-9-13-5-2-3-6-15(13)20-16/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
InChIKeyZOULASXXIDQRJU-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.73
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone

1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 62974685) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID62974685
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(CC(=O)c2cc3ccccc3o2)CCCO1
InChIInChI=1S/C16H19NO3/c1-12-10-17(7-4-8-19-12)11-14(18)16-9-13-5-2-3-6-15(13)20-16/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
InChIKeyZOULASXXIDQRJU-UHFFFAOYSA-N
XLogP2.73
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzofuran-2-yl)-2-(1,4-oxazepan-4-yl)ethanone
CID 62973085
1-(1-benzofuran-2-yl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960519
1-(1-benzofuran-2-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43797305
1-(1-benzofuran-2-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 62206433
1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 55153158
1-(1-benzofuran-2-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62024611
1-(1-benzofuran-2-yl)-2-(4-cyclopropylpiperazin-1-yl)ethanone
CID 61445139
1-(1-benzofuran-2-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 14509719
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-benzofuran-2-yl-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 56818170
1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782504
1-benzofuran-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208517

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone (CID 62974685) is 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone is CC1CN(CC(=O)c2cc3ccccc3o2)CCCO1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is ZOULASXXIDQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-10-17(7-4-8-19-12)11-14(18)16-9-13-5-2-3-6-15(13)20-16/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 273.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 62974685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).