Molecule ID: 1949

IUPAC Name: (4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone

Description: The molecule is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ketone, an aromatic ether, a member of monofluorobenzenes, a member of bromobenzenes, a tertiary amino compound and an olefinic compound. It derives from a benzophenone. It is a conjugate base of a Ro 48-8071(1+).

SMILES: C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1

SELFIES: [C][=C][C][N][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S]

InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 6.1