Molecule ID: 53355698

IUPAC Name: (4S,7R)-7-benzyl-4-propan-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 an isopropyl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a cyclic ether, a lactam, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.

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

SELFIES: [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/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 71.0 Ų
- LogP: 3.1