1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one

C11H14N2O3 — CID 63002909

IUPAC1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2ccco2)CCN1
InChIInChI=1S/C11H14N2O3/c14-9(10-2-1-7-16-10)8-13-5-3-11(15)12-4-6-13/h1-2,7H,3-6,8H2,(H,12,15)
InChIKeyQTPNJASBDKDPEJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.28
Rot. Bonds3

About 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one

1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one (PubChem CID 63002909) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
PubChem CID63002909
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2ccco2)CCN1
InChIInChI=1S/C11H14N2O3/c14-9(10-2-1-7-16-10)8-13-5-3-11(15)12-4-6-13/h1-2,7H,3-6,8H2,(H,12,15)
InChIKeyQTPNJASBDKDPEJ-UHFFFAOYSA-N
XLogP0.28
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenacyl-1,4-diazepan-5-one
CID 63004139
1-(furan-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62025348
1-(furan-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 55140385
2-(4-aminopiperidin-1-yl)-1-(furan-2-yl)ethanone
CID 62031487
2-(1,3-dihydroisoindol-2-yl)-1-(furan-2-yl)ethanone
CID 62206434
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
2-[4-(aminomethyl)piperidin-1-yl]-1-(furan-2-yl)ethanone;hydrochloride
CID 71644820
1-(furan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 43228329
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
1-(furan-2-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 102960348
1-(furan-2-yl)-2-(4-propylpiperidin-1-yl)ethanone
CID 55050319
2-[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]acetamide
CID 54989522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one (CID 63002909) is 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one is O=C1CCN(CC(=O)c2ccco2)CCN1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one?
The InChIKey is QTPNJASBDKDPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-9(10-2-1-7-16-10)8-13-5-3-11(15)12-4-6-13/h1-2,7H,3-6,8H2,(H,12,15).
What are the key properties of 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one?
1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one has a molecular weight of 222.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63002909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).