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

• ChemBase ID: 120259
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1C(=O)c2c(NC(=O)[C@@]1(C(C)C)C)cccc2
• Canonical SMILES: O=C1N[C@@](C)(C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c1-8(2)13(3)12(17)14-10-7-5-4-6-9(10)11(16)15-13/h4-8H,1-3H3,(H,14,17)(H,15,16)/t13-/m0/s1
• InChIKey: ZSXMRNOMQLOHCB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methyl-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-isopropyl-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
• Synonyms: (S)-3-isopropyl-3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Database IDs

• PubChem SID: 162214612
• PubChem CID: 71307996

CALCULATED PROPERTIES

• Acid pKa: 11.931842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5256267
• LogD (pH = 7.4): 2.5256147
• Log P: 2.525627
• Molar Refractivity: 66.5398 cm^3
• Polarizability: 24.683762 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true