[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H18FN3O5 — CID 55509892

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc(-c2noc(COC(=O)CCN3C(=O)COc4ccccc43)n2)cc1F
InChIInChI=1S/C21H18FN3O5/c1-13-6-7-14(10-15(13)22)21-23-18(30-24-21)11-29-20(27)8-9-25-16-4-2-3-5-17(16)28-12-19(25)26/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVAEQHGNYNKTGDA-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.04
Rot. Bonds6

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 55509892) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID55509892
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc(-c2noc(COC(=O)CCN3C(=O)COc4ccccc43)n2)cc1F
InChIInChI=1S/C21H18FN3O5/c1-13-6-7-14(10-15(13)22)21-23-18(30-24-21)11-29-20(27)8-9-25-16-4-2-3-5-17(16)28-12-19(25)26/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVAEQHGNYNKTGDA-UHFFFAOYSA-N
XLogP3.04
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46511519
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-1-ylacetate
CID 46511613
4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 126779987
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 46511581
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737415
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 35622961
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630894
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 55509892) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is Cc1ccc(-c2noc(COC(=O)CCN3C(=O)COc4ccccc43)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is VAEQHGNYNKTGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-13-6-7-14(10-15(13)22)21-23-18(30-24-21)11-29-20(27)8-9-25-16-4-2-3-5-17(16)28-12-19(25)26/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 411.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 55509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).