example 98 [WO2011020806]   

GtoPdb Ligand ID: 6540

Compound class: Synthetic organic
Comment: BACE2 inhibitor from the patent WO2011020806 [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 89.6
Molecular weight 376.11
XLogP 1.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cnc(c(c1)C)C(=O)Nc1ccc(c(c1)C1(C)COCC(=N1)N)F
Isomeric SMILES Clc1cnc(c(c1)C)C(=O)Nc1ccc(c(c1)[C@]1(C)COCC(=N1)N)F
InChI InChI=1S/C18H18ClFN4O2/c1-10-5-11(19)7-22-16(10)17(25)23-12-3-4-14(20)13(6-12)18(2)9-26-8-15(21)24-18/h3-7H,8-9H2,1-2H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChI Key RAFVKOLBEOKYJW-SFHVURJKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-5-chloro-3-methylpyridine-2-carboxamide
Database Links
GtoPdb PubChem SID 178103154
PubChem CID 50991498
Search Google for chemical match using the InChIKey RAFVKOLBEOKYJW-SFHVURJKSA-N
Search Google for chemicals with the same backbone RAFVKOLBEOKYJW
Search UniChem for chemical match using the InChIKey RAFVKOLBEOKYJW-SFHVURJKSA-N
Search UniChem for chemicals with the same backbone RAFVKOLBEOKYJW