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

C22H19N5O4 — CID 53065412

IUPAC4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(-c3noc(C4CC(=O)N(c5ccccc5)C4)n3)ccc21
InChIInChI=1S/C22H19N5O4/c1-2-26-17-9-8-13(10-16(17)23-20(29)22(26)30)19-24-21(31-25-19)14-11-18(28)27(12-14)15-6-4-3-5-7-15/h3-10,14H,2,11-12H2,1H3,(H,23,29)
InChIKeyQNBXFBOTPVGUDH-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.28
Rot. Bonds4

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

4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione (PubChem CID 53065412) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
PubChem CID53065412
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(-c3noc(C4CC(=O)N(c5ccccc5)C4)n3)ccc21
InChIInChI=1S/C22H19N5O4/c1-2-26-17-9-8-13(10-16(17)23-20(29)22(26)30)19-24-21(31-25-19)14-11-18(28)27(12-14)15-6-4-3-5-7-15/h3-10,14H,2,11-12H2,1H3,(H,23,29)
InChIKeyQNBXFBOTPVGUDH-UHFFFAOYSA-N
XLogP2.28
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-one
CID 53065702
1-ethyl-3-methyl-6-[5-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 95067719
7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
CID 95067758
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 53065679
(4S)-1-phenyl-4-[3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 95075912
3-cyclopentyl-6-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-one
CID 53065864
6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065739
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 16955902
1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 95067702
7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
3-methyl-6-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1-propylquinoxalin-2-one
CID 53065236

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione (CID 53065412) is 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(-c3noc(C4CC(=O)N(c5ccccc5)C4)n3)ccc21.
What is the InChIKey of 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The InChIKey is QNBXFBOTPVGUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-26-17-9-8-13(10-16(17)23-20(29)22(26)30)19-24-21(31-25-19)14-11-18(28)27(12-14)15-6-4-3-5-7-15/h3-10,14H,2,11-12H2,1H3,(H,23,29).
What are the key properties of 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione has a molecular weight of 417.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).