New synthesis of a late-stage tetracyclic key intermediate of lumateperone

Mátyás Milen, Bálint Nyulasi, Tamás Nagy, Gyula Simig and Balázs Volk
Beilstein J. Org. Chem. 2022, 18, 653–659. https://doi.org/10.3762/bjoc.18.66

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C8H9N3O
Molecular Weight 163.18 g/mol
Exact Mass 163.0746 Da
InChI
InChI=1S/C8H9N3O/c9-11-5-8(12)10-6-3-1-2-4-7(6)11/h1-4H,5,9H2,(H,10,12)
InChIKey
KPCPJPPTKDIIBG-UHFFFAOYSA-N
SMILES
C1=CC2=C(C=C1)N(CC(=O)N2)N
Number of Atoms 21
Number of H-Bond Acceptors 4
Number of H-Bond Donors 2
Atoms in the Largest π-System 11
XLogP -1.4
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