4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one

C21H21N3O3 — CID 122164733

IUPAC4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N(Cc1ccccc1)C(CO)C(=O)N2
InChIInChI=1S/C21H21N3O3/c1-13-20(14(2)27-23-13)16-8-9-17-18(10-16)24(19(12-25)21(26)22-17)11-15-6-4-3-5-7-15/h3-10,19,25H,11-12H2,1-2H3,(H,22,26)
InChIKeyZURFJCASAUMHCZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.28
Rot. Bonds4

About 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one

4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 122164733) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID122164733
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N(Cc1ccccc1)C(CO)C(=O)N2
InChIInChI=1S/C21H21N3O3/c1-13-20(14(2)27-23-13)16-8-9-17-18(10-16)24(19(12-25)21(26)22-17)11-15-6-4-3-5-7-15/h3-10,19,25H,11-12H2,1-2H3,(H,22,26)
InChIKeyZURFJCASAUMHCZ-UHFFFAOYSA-N
XLogP3.28
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one (CID 122164733) is 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one is Cc1noc(C)c1-c1ccc2c(c1)N(Cc1ccccc1)C(CO)C(=O)N2.
What is the InChIKey of 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is ZURFJCASAUMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-20(14(2)27-23-13)16-8-9-17-18(10-16)24(19(12-25)21(26)22-17)11-15-6-4-3-5-7-15/h3-10,19,25H,11-12H2,1-2H3,(H,22,26).
What are the key properties of 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one?
4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 363.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxymethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 122164733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).