3-(dimethylamino)-1-hydroxy-2-methyl-2,5-dihydro-1H-2-benzazepin-5-one hydroiodide

• ChemBase ID: 188319
• Molecular Formular: C13H17IN2O2
• Molecular Mass: 360.19075
• Monoisotopic Mass: 360.03347579
• SMILES: C1(=CC(=O)c2c(C(N1C)O)cccc2)N(C)C.I
• Canonical SMILES: CN(C1=CC(=O)c2c(C(N1C)O)cccc2)C.I
• InChI: InChI=1S/C13H16N2O2.HI/c1-14(2)12-8-11(16)9-6-4-5-7-10(9)13(17)15(12)3;/h4-8,13,17H,1-3H3;1H
• InChIKey: RRPDULMZMBIGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-hydroxy-2-methyl-2,5-dihydro-1H-2-benzazepin-5-one hydroiodide
• IUPAC Traditional name: 3-(dimethylamino)-1-hydroxy-2-methyl-1H-2-benzazepin-5-one hydroiodide

Database IDs

• PubChem SID: 164244229
• PubChem CID: 52993590

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.583508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5101837
• LogD (pH = 7.4): 1.7153926
• Log P: 1.7187537
• Molar Refractivity: 77.4028 cm^3
• Polarizability: 25.182774 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Salt Data: HI
• Classification: Rare Derivatives of Natural Compounds