7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione

C19H14N4O5 — CID 53005944

IUPAC7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C19H14N4O5/c1-2-23-13-5-3-10(7-12(13)20-17(24)19(23)25)16-21-18(28-22-16)11-4-6-14-15(8-11)27-9-26-14/h3-8H,2,9H2,1H3,(H,20,24)
InChIKeyQTRREQBAXHUIGQ-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.16
Rot. Bonds3

About 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione

7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione (PubChem CID 53005944) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
PubChem CID53005944
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C19H14N4O5/c1-2-23-13-5-3-10(7-12(13)20-17(24)19(23)25)16-21-18(28-22-16)11-4-6-14-15(8-11)27-9-26-14/h3-8H,2,9H2,1H3,(H,20,24)
InChIKeyQTRREQBAXHUIGQ-UHFFFAOYSA-N
XLogP2.16
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065581
6-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1H-benzimidazol-2-one
CID 53033621
N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065568
3-ethyl-6-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-one
CID 53065719
7-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065530
4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53065412
2-(4-chlorophenyl)-N-[[3-(1-ethyl-2,3-dioxo-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065405
7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53065452
7-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-methyl-1H-quinoxaline-2,3-dione
CID 53065390
4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53005973

Frequently Asked Questions

What is the IUPAC name of 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione (CID 53005944) is 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc21.
What is the InChIKey of 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
The InChIKey is QTRREQBAXHUIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5/c1-2-23-13-5-3-10(7-12(13)20-17(24)19(23)25)16-21-18(28-22-16)11-4-6-14-15(8-11)27-9-26-14/h3-8H,2,9H2,1H3,(H,20,24).
What are the key properties of 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione?
7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione has a molecular weight of 378.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53005944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).