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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

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Chemical structure C<sub>8</sub>H<sub>9</sub>N<sub>3</sub>O

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Extracted from

Scheme 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
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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