4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione

C14H15N3O3 — CID 175638269

IUPAC4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione
SMILESO=C1NCCCCC1n1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H15N3O3/c18-12-11(7-3-4-8-15-12)17-10-6-2-1-5-9(10)16-13(19)14(17)20/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,19)
InChIKeyZURYDMVBVARXAS-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.53
Rot. Bonds1

About 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione

4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione (PubChem CID 175638269) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione
PubChem CID175638269
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione
SMILESO=C1NCCCCC1n1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H15N3O3/c18-12-11(7-3-4-8-15-12)17-10-6-2-1-5-9(10)16-13(19)14(17)20/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,19)
InChIKeyZURYDMVBVARXAS-UHFFFAOYSA-N
XLogP0.53
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione (CID 175638269) is 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione is O=C1NCCCCC1n1c(=O)c(=O)[nH]c2ccccc21.
What is the InChIKey of 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione?
The InChIKey is ZURYDMVBVARXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-12-11(7-3-4-8-15-12)17-10-6-2-1-5-9(10)16-13(19)14(17)20/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,19).
What are the key properties of 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione?
4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione has a molecular weight of 273.29 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 175638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).