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SHR902275

CAT: 0013-GTR19185104-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185104-01Size:25 mg
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Description
SHR902275
CAS Number
2695506-82-0
Field of Research
Signal Transduction
Smiles
O=C1CC2 (OC=3C (N1) =CC=C (C3) C4=CC (NC (=O) C5=CC (C (F) (F) F) =CN=N5) =CC=C4C) CCOCC2
Molecular Formula
C26H23F3N4O4
Molecular Weight
512.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CAS Number2695506-82-0
PubChem CID162349526
IUPAC NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
Molecular FormulaC26H23F3N4O4
Molecular Weight512.5
XLogP3
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity837
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=NN=CC(=C2)C(F)(F)F)C3=CC4=C(C=C3)NC(=O)CC5(O4)CCOCC5
InChI
InChI=1S/C26H23F3N4O4/c1-15-2-4-18(31-24(35)21-11-17(14-30-33-21)26(27,28)29)12-19(15)16-3-5-20-22(10-16)37-25(13-23(34)32-20)6-8-36-9-7-25/h2-5,10-12,14H,6-9,13H2,1H3,(H,31,35)(H,32,34)
InChIKey
LRTINOCIDJSJPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CAS: 2695506-82-0
CID: 162349526
Formula: C26H23F3N4O4
MW: 512.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass512.16713971
Monoisotopic Mass512.16713971
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity837
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

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CatalogName
T63542-01SHR902275

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