1,4,7-trimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione

• ChemBase ID: 180713
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c12c(C(=O)N(CC(=O)N1C)C)n(cn2)C
• Canonical SMILES: CN1CC(=O)N(c2c(C1=O)n(C)cn2)C
• InChI: InChI=1S/C9H12N4O2/c1-11-4-6(14)13(3)8-7(9(11)15)12(2)5-10-8/h5H,4H2,1-3H3
• InChIKey: JBCCCARXTWCXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-trimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• IUPAC Traditional name: 1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

Database IDs

• PubChem SID: 164236623
• PubChem CID: 610377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3060441
• LogD (pH = 7.4): -1.3059922
• Log P: -1.3059916
• Molar Refractivity: 54.3921 cm^3
• Polarizability: 19.688162 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds