Molecule ID: 11488186

IUPAC Name: 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)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, a methyl group at position 6 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 alkaloid, an organic heterobicyclic compound, an aromatic ether, a cyclic ketone, a tertiary amine and a secondary amino compound.

SMILES: CN=c1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c-2[nH]1

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

InChI: InChI=1S/C17H16Br2N4O2/c1-20-17-21-13-4-5-23(2)16(24)10(14(13)22-17)6-9-7-11(18)15(25-3)12(19)8-9/h4-5,7-8H,6H2,1-3H3,(H,20,22)

Molecular Properties:
- Polar Surface Area: 66.3 Ų
- LogP: 2.5