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Antifungal agent 39

CAT: 0931-T62823-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62823-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2725074-94-0
Target
Others, Antifungal
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antifungal agent 39 (Compound 9h) is a broad-spectrum antifungal agent.
Smiles
O=C1OC2(C=3C(N1)=CC=C(OC)C3)CCN(C(/C=C\C(NC4=C(Cl)C=CC=C4)=O)=O)CC2
Molecular Formula
C23H22ClN3O5
Molecular Weight
455.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(Z)-N-(2-chlorophenyl)-4-(6-methoxy-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-4-oxobut-2-enamide
CAS Number2725074-94-0
PubChem CID171360683
IUPAC Name(Z)-N-(2-chlorophenyl)-4-(6-methoxy-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-4-oxobut-2-enamide
Molecular FormulaC23H22ClN3O5
Molecular Weight455.9
XLogP2.6
Topological Polar Surface Area97
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity752
SMILES
COC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)C(=O)/C=C\C(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C23H22ClN3O5/c1-31-15-6-7-18-16(14-15)23(32-22(30)26-18)10-12-27(13-11-23)21(29)9-8-20(28)25-19-5-3-2-4-17(19)24/h2-9,14H,10-13H2,1H3,(H,25,28)(H,26,30)/b9-8-
InChIKey
ZKKKFKHQKHTDTC-HJWRWDBZSA-N
Chemical Structure
2D Structure
2D structure of (Z)-N-(2-chlorophenyl)-4-(6-methoxy-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-4-oxobut-2-enamide
CAS: 2725074-94-0
CID: 171360683
Formula: C23H22ClN3O5
MW: 455.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.9
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass455.1247985
Monoisotopic Mass455.1247985
Topological Polar Surface Area97 Ų
Heavy Atom Count32
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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