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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>11</sub>H<sub>11</sub>BrN<sub>2</sub>

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Extracted from

Scheme 2 Scheme 3

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₁H₁₁BrN₂
Molecular Weight	251.12 g/mol
Exact Mass	250.0106 Da
InChI	InChI=1S/C11H11BrN2/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9/h1-3,13-14H,4-6H2
InChIKey	CVPTVXYOVFWZJZ-UHFFFAOYSA-N
SMILES	C1=CC2=C(C(=C1)Br)NC3=C2CNCC3
Number of Atoms	25
Number of H-Bond Acceptors	2
Number of H-Bond Donors	2
Atoms in the Largest π-System	9
XLogP	1.3

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