4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione

C16H19N3O3 — CID 113195604

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione
SMILESO=C(Cn1c(=O)c(=O)[nH]c2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H19N3O3/c20-14(18-9-5-1-2-6-10-18)11-19-13-8-4-3-7-12(13)17-15(21)16(19)22/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,21)
InChIKeyYLDBEDWFTFFNMY-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.09
Rot. Bonds2

About 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione

4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione (PubChem CID 113195604) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione
PubChem CID113195604
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione
SMILESO=C(Cn1c(=O)c(=O)[nH]c2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H19N3O3/c20-14(18-9-5-1-2-6-10-18)11-19-13-8-4-3-7-12(13)17-15(21)16(19)22/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,21)
InChIKeyYLDBEDWFTFFNMY-UHFFFAOYSA-N
XLogP1.09
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-oxo-2-piperidin-1-ylethyl)quinazoline-2,4-dione
CID 36865914
1-[2-(azocan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 17437474
3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1H-benzimidazol-2-one
CID 127494531
1-[(4-chlorophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)quinoxaline-2,3-dione
CID 46357345
3-[2-(1-oxa-9-azaspiro[4.6]undecan-9-yl)-2-oxoethyl]-1H-benzimidazol-2-one
CID 72838610
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
4-[2-[2-methyl-6-(2,2,2-trifluoroethyl)morpholin-4-yl]-2-oxoethyl]-1H-quinoxaline-2,3-dione
CID 154865951
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
4-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251084
5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122118829
3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 136521556
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione (CID 113195604) is 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione is O=C(Cn1c(=O)c(=O)[nH]c2ccccc21)N1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione?
The InChIKey is YLDBEDWFTFFNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-14(18-9-5-1-2-6-10-18)11-19-13-8-4-3-7-12(13)17-15(21)16(19)22/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,21).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione?
4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione has a molecular weight of 301.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 113195604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).