1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one

C20H17N3O2 — CID 87057244

IUPAC1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2ncc(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C20H17N3O2/c1-13-20(14(2)25-22-13)16-8-9-17-18(10-16)23(19(24)11-21-17)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyOKJOSAULZOJZTR-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.72
Rot. Bonds3

About 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one

1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one (PubChem CID 87057244) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
PubChem CID87057244
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2ncc(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C20H17N3O2/c1-13-20(14(2)25-22-13)16-8-9-17-18(10-16)23(19(24)11-21-17)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyOKJOSAULZOJZTR-UHFFFAOYSA-N
XLogP3.72
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one?
The IUPAC name of 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one (CID 87057244) is 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one is Cc1noc(C)c1-c1ccc2ncc(=O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one?
The InChIKey is OKJOSAULZOJZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-13-20(14(2)25-22-13)16-8-9-17-18(10-16)23(19(24)11-21-17)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one?
1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one has a molecular weight of 331.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 87057244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).