Molecule ID: 60141294

IUPAC Name: tert-butyl N-[4-[(3-cyanophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate

Description: The molecule is a member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of chromanes, a member of phenylureas, a nitrile and a carbamate ester.

SMILES: CC(C)(C)OC(O)=Nc1ccc2c(c1)C(NC(O)=Nc1cccc(C#N)c1)CC(C)(C)O2

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1]

InChI: InChI=1S/C24H28N4O4/c1-23(2,3)32-22(30)27-17-9-10-20-18(12-17)19(13-24(4,5)31-20)28-21(29)26-16-8-6-7-15(11-16)14-25/h6-12,19H,13H2,1-5H3,(H,27,30)(H2,26,28,29)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 3.5