(3S)-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 226035
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1C(=O)c2c(NC(=O)[C@@H]1C(C)C)cccc2
• Canonical SMILES: CC([C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C12H14N2O2/c1-7(2)10-12(16)13-9-6-4-3-5-8(9)11(15)14-10/h3-7,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1
• InChIKey: UDZUQLATAJECJW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-isopropyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164281945
• PubChem CID: 41062971

CALCULATED PROPERTIES

• Acid pKa: 12.024944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0928607
• LogD (pH = 7.4): 2.0928512
• Log P: 2.092861
• Molar Refractivity: 61.8265 cm^3
• Polarizability: 22.846848 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds