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

C14H12ClFN2O2 — CID 108743296

IUPAC2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
SMILESO=C(CCl)N1CCc2c(noc2-c2ccc(F)cc2)C1
InChIInChI=1S/C14H12ClFN2O2/c15-7-13(19)18-6-5-11-12(8-18)17-20-14(11)9-1-3-10(16)4-2-9/h1-4H,5-8H2
InChIKeyKFVASWBDKDXDRL-UHFFFAOYSA-N
MW294.71 g/mol
LogP2.60
Rot. Bonds2

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

2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone (PubChem CID 108743296) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
PubChem CID108743296
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
SMILESO=C(CCl)N1CCc2c(noc2-c2ccc(F)cc2)C1
InChIInChI=1S/C14H12ClFN2O2/c15-7-13(19)18-6-5-11-12(8-18)17-20-14(11)9-1-3-10(16)4-2-9/h1-4H,5-8H2
InChIKeyKFVASWBDKDXDRL-UHFFFAOYSA-N
XLogP2.60
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(3,5-dimethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743352
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
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-nitrophenyl)methanone
CID 108765596
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
ethyl [4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]phenyl] carbonate
CID 108765581
(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743375
(E)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 108743270

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone (CID 108743296) is 2-chloro-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-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone is O=C(CCl)N1CCc2c(noc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
The InChIKey is KFVASWBDKDXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-7-13(19)18-6-5-11-12(8-18)17-20-14(11)9-1-3-10(16)4-2-9/h1-4H,5-8H2.
What are the key properties of 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone?
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone has a molecular weight of 294.71 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 108743296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).