5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C21H20FN3O3 — CID 41137505

IUPAC5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H20FN3O3/c22-16-6-3-14(4-7-16)21-23-20(28-24-21)13-25-9-1-2-17(25)15-5-8-18-19(12-15)27-11-10-26-18/h3-8,12,17H,1-2,9-11,13H2/t17-/m0/s1
InChIKeyFEOLUDQMPMHOAL-KRWDZBQOSA-N
MW381.41 g/mol
LogP3.98
Rot. Bonds4

About 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 41137505) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID41137505
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H20FN3O3/c22-16-6-3-14(4-7-16)21-23-20(28-24-21)13-25-9-1-2-17(25)15-5-8-18-19(12-15)27-11-10-26-18/h3-8,12,17H,1-2,9-11,13H2/t17-/m0/s1
InChIKeyFEOLUDQMPMHOAL-KRWDZBQOSA-N
XLogP3.98
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 51223862
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 41037512
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 9453226
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41104221
3-(4-fluorophenyl)-5-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95110579
7-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-fluoro-1H-indole
CID 167017510
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 41137505) is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is FEOLUDQMPMHOAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-16-6-3-14(4-7-16)21-23-20(28-24-21)13-25-9-1-2-17(25)15-5-8-18-19(12-15)27-11-10-26-18/h3-8,12,17H,1-2,9-11,13H2/t17-/m0/s1.
What are the key properties of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 381.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 41137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).