Molecule ID: 11962616

IUPAC Name: 5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

Description: The molecule is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, a secondary alcohol, a monohydroxyquinoline, a secondary amino compound, an ether and an organofluorine compound.

SMILES: Oc1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2n1

SELFIES: [O][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][O][C][Ring2][Ring1][N][=N][Ring2][Ring1][S]

InChI: InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1

Molecular Properties:
- Polar Surface Area: 90.8 Ų
- LogP: 3.1