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Thalidomide-Piperazine 5-fluoride

CAT: 0931-T39696-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T39696-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222114-22-7
Target
E3 Ligase Ligand-Linker Conjugate, Autophagy, Apoptosis, Others
Related Pathways
PROTAC, Others, Apoptosis, Autophagy
Bioactivity
Thalidomide-Piperazine 5-fluoride is a compound synthesized as an E3 ligase ligand-linker conjugate, incorporating a cereblon ligand derived from Thalidomide and utilizing a linker commonly employed in PROTAC technology.
Smiles
O=C1N(C(=O)C=2C1=CC(=C(F)C2)N3CCNCC3)C4C(=O)NC(=O)CC4
Molecular Formula
C17H17FN4O4
Molecular Weight
360.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-(piperazin-1-yl)isoindoline-1,3-dione
CAS Number2222114-22-7
PubChem CID134413827
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperazin-1-ylisoindole-1,3-dione
Molecular FormulaC17H17FN4O4
Molecular Weight360.34
XLogP-0.1
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity651
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=CC(=C(C=C3C2=O)F)N4CCNCC4
InChI
InChI=1S/C17H17FN4O4/c18-11-7-9-10(8-13(11)21-5-3-19-4-6-21)17(26)22(16(9)25)12-1-2-14(23)20-15(12)24/h7-8,12,19H,1-6H2,(H,20,23,24)
InChIKey
YNGDWIBEYDEYGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-(piperazin-1-yl)isoindoline-1,3-dione
CAS: 2222114-22-7
CID: 134413827
Formula: C17H17FN4O4
MW: 360.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.34
XLogP3-0.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass360.12338320
Monoisotopic Mass360.12338320
Topological Polar Surface Area98.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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