Molecule ID: 53355697

IUPAC Name: (4S,7R)-7-benzyl-4-butan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione

Description: The molecule is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ether and a lactam.

SMILES: CCC(C)[C@@H]1N=C(O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1

SELFIES: [C][C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][O][Ring1][=Branch2]

InChI: InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 71.0 Ų
- LogP: 3.4