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 | C17H22BrN3O3 |
| Molecular Weight | 396.28 g/mol |
| Exact Mass | 395.0844 Da |
| InChI |
InChI=1S/C17H22BrN3O3/c1-3-24-17(23)20-8-7-14-12(9-20)11-5-4-6-13(18)16(11)21(14)10-15(22)19-2/h4-6,12,14H,3,7-10H2,1-2H3,(H,19,22)/t12-,14-/m0/s1
|
| InChIKey |
KBVIWLNPPLXKFJ-JSGCOSHPSA-N
|
| SMILES |
CCOC(=O)N1CC[C@@]2([H])[C@@]([H])(C1)C3=CC=CC(=C3N2CC(=O)NC)Br
|
| Number of Atoms | 46 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 7 |
| XLogP | 1.5 |
