2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone

C22H21FN2O3 — CID 108743352

IUPAC2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21FN2O3/c1-14-9-15(2)11-18(10-14)27-13-21(26)25-8-7-19-20(12-25)24-28-22(19)16-3-5-17(23)6-4-16/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyJREYQHCDUPBCFG-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.06
Rot. Bonds4

About 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone

2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone (PubChem CID 108743352) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
PubChem CID108743352
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21FN2O3/c1-14-9-15(2)11-18(10-14)27-13-21(26)25-8-7-19-20(12-25)24-28-22(19)16-3-5-17(23)6-4-16/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyJREYQHCDUPBCFG-UHFFFAOYSA-N
XLogP4.06
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
1-[2-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811599
1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-propylphenoxy)ethanone
CID 108751269
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108810253
ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate
CID 108765581
2-(2-tert-butyl-4-methoxyphenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751259
2-(2,5-dichlorophenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751267
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
CID 108743362
4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108765704
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
5-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108765620

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone (CID 108743352) is 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone is Cc1cc(C)cc(OCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
The InChIKey is JREYQHCDUPBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-14-9-15(2)11-18(10-14)27-13-21(26)25-8-7-19-20(12-25)24-28-22(19)16-3-5-17(23)6-4-16/h3-6,9-11H,7-8,12-13H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone has a molecular weight of 380.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 108743352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).