[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate

C21H18FN3O4 — CID 46519789

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1F
InChIInChI=1S/C21H18FN3O4/c1-13-4-5-15(11-17(13)22)20-23-18(29-24-20)12-28-21(27)14-6-8-16(9-7-14)25-10-2-3-19(25)26/h4-9,11H,2-3,10,12H2,1H3
InChIKeyQKUKIVOKYKSFLN-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.67
Rot. Bonds5

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 46519789) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID46519789
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1F
InChIInChI=1S/C21H18FN3O4/c1-13-4-5-15(11-17(13)22)20-23-18(29-24-20)12-28-21(27)14-6-8-16(9-7-14)25-10-2-3-19(25)26/h4-9,11H,2-3,10,12H2,1H3
InChIKeyQKUKIVOKYKSFLN-UHFFFAOYSA-N
XLogP3.67
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate (CID 46519789) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(-c2noc(COC(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is QKUKIVOKYKSFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-13-4-5-15(11-17(13)22)20-23-18(29-24-20)12-28-21(27)14-6-8-16(9-7-14)25-10-2-3-19(25)26/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 395.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 46519789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).