4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 167849
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1ccc2c(c1)N=C(CC(=O)N2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1=Nc2ccccc2NC(=O)C1
• InChI: InChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)13-10-14(19)16-12-5-3-2-4-11(12)15-13/h2-5H,6-10H2,1H3,(H,16,19)
• InChIKey: LJDHCFURHZELEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-1,3-dihydro-1,5-benzodiazepin-2-one
• Synonyms: 1,3-Dihydro-2-oxo-4-(4-methyl-1-piperazinyl)-3H-1,5-benzodiazepine

Database IDs

• PubChem SID: 162261982
• PubChem CID: 71316260

CALCULATED PROPERTIES

• Acid pKa: 12.171689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3233732
• LogD (pH = 7.4): 0.46691406
• Log P: 0.82862645
• Molar Refractivity: 78.0164 cm^3
• Polarizability: 28.168262 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane/Methanol Solution; Dimethyl Sulfoxide
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D453430

Benzodiazepine derivative.