Molecule ID: 92425

IUPAC Name: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

Description: The molecule is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.

SMILES: C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21

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

InChI: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

Molecular Properties:
- Polar Surface Area: 66.9 Ų
- LogP: 1.8