2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one

C21H17BrClFN2O3 — CID 108765693

IUPAC2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)N1CCc2c(noc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H17BrClFN2O3/c1-12(28-19-7-4-14(23)10-17(19)22)21(27)26-9-8-16-18(11-26)25-29-20(16)13-2-5-15(24)6-3-13/h2-7,10,12H,8-9,11H2,1H3
InChIKeySSMPXRFKVIEWKE-UHFFFAOYSA-N
MW479.73 g/mol
LogP5.25
Rot. Bonds4

About 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one

2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one (PubChem CID 108765693) has the molecular formula C21H17BrClFN2O3 and a molecular weight of 479.73 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one
PubChem CID108765693
Molecular FormulaC21H17BrClFN2O3
Molecular Weight479.73 g/mol
Exact Mass478.01
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)N1CCc2c(noc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H17BrClFN2O3/c1-12(28-19-7-4-14(23)10-17(19)22)21(27)26-9-8-16-18(11-26)25-29-20(16)13-2-5-15(24)6-3-13/h2-7,10,12H,8-9,11H2,1H3
InChIKeySSMPXRFKVIEWKE-UHFFFAOYSA-N
XLogP5.25
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 108743245
1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108765690
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108765831
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108726977
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903
2-(2-bromo-4-chlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570407
(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108809755
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
(2-chloro-6-fluorophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743287
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one (CID 108765693) is 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one is CC(Oc1ccc(Cl)cc1Br)C(=O)N1CCc2c(noc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one?
The InChIKey is SSMPXRFKVIEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClFN2O3/c1-12(28-19-7-4-14(23)10-17(19)22)21(27)26-9-8-16-18(11-26)25-29-20(16)13-2-5-15(24)6-3-13/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one?
2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one has a molecular weight of 479.73 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one is sourced from PubChem (CID 108765693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).