ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate

C22H19FN2O5 — CID 108765581

IUPACethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H19FN2O5/c1-2-28-22(27)29-17-9-5-15(6-10-17)21(26)25-12-11-18-19(13-25)24-30-20(18)14-3-7-16(23)8-4-14/h3-10H,2,11-13H2,1H3
InChIKeyGPSZRLLBZONTJX-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.21
Rot. Bonds4

About ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate

ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate (PubChem CID 108765581) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate
PubChem CID108765581
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Nameethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H19FN2O5/c1-2-28-22(27)29-17-9-5-15(6-10-17)21(26)25-12-11-18-19(13-25)24-30-20(18)14-3-7-16(23)8-4-14/h3-10H,2,11-13H2,1H3
InChIKeyGPSZRLLBZONTJX-UHFFFAOYSA-N
XLogP4.21
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate with MolForge

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Related Compounds

[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-ethoxyphenyl)methanone
CID 108765778
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-nitrophenyl)methanone
CID 108765596
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743352
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-propan-2-ylphenyl)methanone
CID 108727184
5-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1,3-dihydroindol-2-one
CID 108809075
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
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
ethyl 6-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]pyridazine-3-carboxylate
CID 108777468
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743251
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
(2-chloro-6-fluorophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743287

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate (CID 108765581) is ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)cc1.
What is the InChIKey of ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate?
The InChIKey is GPSZRLLBZONTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-2-28-22(27)29-17-9-5-15(6-10-17)21(26)25-12-11-18-19(13-25)24-30-20(18)14-3-7-16(23)8-4-14/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate?
ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate has a molecular weight of 410.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108765581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).