(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one

C20H19N3O4 — CID 95082064

IUPAC(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCOc1ccccc1-c1noc(CN2C(=O)[C@@H](C)Oc3ccccc32)n1
InChIInChI=1S/C20H19N3O4/c1-3-25-16-10-6-4-8-14(16)19-21-18(27-22-19)12-23-15-9-5-7-11-17(15)26-13(2)20(23)24/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyVMUDYDZOAXACCA-CYBMUJFWSA-N
MW365.39 g/mol
LogP3.45
Rot. Bonds5

About (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one

(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 95082064) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID95082064
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCCOc1ccccc1-c1noc(CN2C(=O)[C@@H](C)Oc3ccccc32)n1
InChIInChI=1S/C20H19N3O4/c1-3-25-16-10-6-4-8-14(16)19-21-18(27-22-19)12-23-15-9-5-7-11-17(15)26-13(2)20(23)24/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyVMUDYDZOAXACCA-CYBMUJFWSA-N
XLogP3.45
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 53101118
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 18136323
1-cyclohexyl-3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 34609674
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42319089
2-[4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 17440213
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 43038665
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)-N-methylethanamine
CID 55500166
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
CID 18135962
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 115534402
5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 16595185

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one (CID 95082064) is (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one is CCOc1ccccc1-c1noc(CN2C(=O)[C@@H](C)Oc3ccccc32)n1.
What is the InChIKey of (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is VMUDYDZOAXACCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-3-25-16-10-6-4-8-14(16)19-21-18(27-22-19)12-23-15-9-5-7-11-17(15)26-13(2)20(23)24/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 365.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 95082064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).