example 92 [WO2012095521]   Click here for help

GtoPdb Ligand ID: 7856

Compound class: Synthetic organic
Comment: This compound is a BACE2 inhibitor and is example 92 from Novartis' patent WO2012095521, which has 274 examples in the result tables. See also the BACE2 patent review [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 89.6
Molecular weight 394.1
XLogP 2.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FCC1(COCC(=N1)N)c1cc(ccc1F)NC(=O)c1ncc(cc1C)Cl
Isomeric SMILES FC[C@]1(COCC(=N1)N)c1cc(ccc1F)NC(=O)c1ncc(cc1C)Cl
InChI InChI=1S/C18H17ClF2N4O2/c1-10-4-11(19)6-23-16(10)17(26)24-12-2-3-14(21)13(5-12)18(8-20)9-27-7-15(22)25-18/h2-6H,7-9H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
InChI Key NQNLROFWOGGJGK-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-[(3R)-5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 223366186
PubChem CID 50913216
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