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SHA 68

CAT: 0926-XIB55389-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-XIB55389-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
847553-89-3
MDL Number
MFCD22683843
Smiles
C1CN2C (CN1C (=O) NCC3=CC=C (C=C3) F) C (OC2=O) (C4=CC=CC=C4) C5=CC=CC=C5
Molecular Formula
C26H24FN3O3
Molecular Weight
445.49 g/mol
Controlled
No

Chemical Information

Sha-68
CAS Number847553-89-3
PubChem CID11374217
IUPAC NameN-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
Molecular FormulaC26H24FN3O3
Molecular Weight445.5
XLogP3.7
Topological Polar Surface Area61.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity681
SMILES
C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
InChIKey
SFRQIPRTNYHJHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sha-68
CAS: 847553-89-3
CID: 11374217
Formula: C26H24FN3O3
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass445.18016980
Monoisotopic Mass445.18016980
Topological Polar Surface Area61.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity681
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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