2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone

C23H22FN3O4 — CID 90641218

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1
InChIInChI=1S/C23H22FN3O4/c24-17-8-2-1-7-16(17)22-25-21(31-26-22)12-15-6-5-11-27(13-15)23(28)20-14-29-18-9-3-4-10-19(18)30-20/h1-4,7-10,15,20H,5-6,11-14H2
InChIKeyLJJATOJYZQIJLP-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.50
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (PubChem CID 90641218) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
PubChem CID90641218
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1
InChIInChI=1S/C23H22FN3O4/c24-17-8-2-1-7-16(17)22-25-21(31-26-22)12-15-6-5-11-27(13-15)23(28)20-14-29-18-9-3-4-10-19(18)30-20/h1-4,7-10,15,20H,5-6,11-14H2
InChIKeyLJJATOJYZQIJLP-UHFFFAOYSA-N
XLogP3.50
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-bicyclo[2.2.1]hept-5-enyl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641258
2-cyclopentyl-1-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641150
N-cyclopentyl-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 90641345
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 99992117
3-[2-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 90641288
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 99992213
4-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 90641233
(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 99992448
2-(4-fluorophenoxy)-1-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641193
3-[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 99992157
1,3-benzothiazol-2-yl-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 99992275
(2,5-dimethylfuran-3-yl)-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641217

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (CID 90641218) is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is LJJATOJYZQIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-17-8-2-1-7-16(17)22-25-21(31-26-22)12-15-6-5-11-27(13-15)23(28)20-14-29-18-9-3-4-10-19(18)30-20/h1-4,7-10,15,20H,5-6,11-14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 423.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 90641218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).