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>17</sub>H<sub>23</sub>N<sub>3</sub>O<sub>2</sub>

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Scheme 1 Scheme 2 Scheme 4 Scheme 5

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C17H23N3O2
Molecular Weight 301.38 g/mol
Exact Mass 301.1790 Da
InChI
InChI=1S/C17H23N3O2/c1-3-22-17(21)19-8-7-14-13(11-19)12-5-4-6-15-16(12)20(14)10-9-18(15)2/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14-/m0/s1
InChIKey
WHCUAJCNKSIETM-KBPBESRZSA-N
SMILES
CCOC(=O)N1CC[C@@]2([H])[C@@]([H])(C1)C3=CC=CC4=C3N2CCN4C
Number of Atoms 45
Number of H-Bond Acceptors 5
Number of H-Bond Donors 0
Atoms in the Largest π-System 8
XLogP 2.0
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