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BACE1-IN-1

CAT: 0607-BA8444-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8444-1Size:1 mg
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CAS Number
1310347-50-2
Form
A solid
Molecular Formula
C18H14F3N5O2
Molecular Weight
389.33
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide
CAS Number1310347-50-2
PubChem CID53241828
IUPAC NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
Molecular FormulaC18H14F3N5O2
Molecular Weight389.3
XLogP1.7
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity694
SMILES
C[C@]1(C(COC(=N1)N)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
InChI
InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
InChIKey
DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide
CAS: 1310347-50-2
CID: 53241828
Formula: C18H14F3N5O2
MW: 389.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.3
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass389.10995919
Monoisotopic Mass389.10995919
Topological Polar Surface Area113 Ų
Heavy Atom Count28
Formal Charge0
Complexity694
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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