8-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 277376
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: N1(c2cc(ccc2NCCC1=O)F)C
• Canonical SMILES: Fc1ccc2c(c1)N(C)C(=O)CCN2
• InChI: InChI=1S/C10H11FN2O/c1-13-9-6-7(11)2-3-8(9)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3
• InChIKey: JBAOTJDFQDTNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 8-fluoro-1-methyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
• Synonyms: 8-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD19686431
• PubChem SID: 164333286
• PubChem CID: 53619941

CALCULATED PROPERTIES

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.783197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6081335
• LogD (pH = 7.4): 0.62857705
• Log P: 0.6288441
• Molar Refractivity: 52.5874 cm^3
• Polarizability: 19.002636 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%