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Epoxykynin

CAT: 0931-T86379-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86379-02Size:50 mg
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CAS Number
640263-95-2
Target
Epoxide Hydrolase
Related Pathways
Metabolism
Bioactivity
Epoxykynin is a potent soluble epoxide hydrolase (sEH) inhibitor [1].
Smiles
C(C(NC1CCCCCC1)=O)N2C=3C(C(C(C(F)(F)F)=O)=C2)=CC(Br)=CC3
Molecular Formula
C19H20BrF3N2O2
Molecular Weight
445.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Epoxykynin
CAS Number640263-95-2
PubChem CID46500462
IUPAC Name2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-cycloheptylacetamide
Molecular FormulaC19H20BrF3N2O2
Molecular Weight445.3
XLogP5.3
Topological Polar Surface Area51.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity550
SMILES
C1CCCC(CC1)NC(=O)CN2C=C(C3=C2C=CC(=C3)Br)C(=O)C(F)(F)F
InChI
InChI=1S/C19H20BrF3N2O2/c20-12-7-8-16-14(9-12)15(18(27)19(21,22)23)10-25(16)11-17(26)24-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,24,26)
InChIKey
LJWGWJLCHFYATI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Epoxykynin
CAS: 640263-95-2
CID: 46500462
Formula: C19H20BrF3N2O2
MW: 445.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.3
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass444.06602
Monoisotopic Mass444.06602
Topological Polar Surface Area51.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity550
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-163401Epoxykynin

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