Molecule ID: 11201846

IUPAC Name: 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(methylamino)-1H-imidazo[4,5-d]azepin-5-one

Description: The molecule is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid.

SMILES: CN=c1[nH]c2ccnc(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2[nH]1

SELFIES: [C][N][=C][NH1][C][=C][C][=N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C16H14Br2N4O2/c1-19-16-21-12-3-4-20-15(23)9(13(12)22-16)5-8-6-10(17)14(24-2)11(18)7-8/h3-4,6-7H,5H2,1-2H3,(H2,19,21,22)

Molecular Properties:
- Polar Surface Area: 75.1 Ų
- LogP: 1.8