(3S)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 222012
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-18(23-10-9-13-5-1-2-6-14(13)12-23)11-17-20(26)21-16-8-4-3-7-15(16)19(25)22-17/h1-8,17H,9-12H2,(H,21,26)(H,22,25)/t17-/m0/s1
• InChIKey: SMPQISFMJCVYLD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164277922
• PubChem CID: 39377543

CALCULATED PROPERTIES

• Acid pKa: 12.018228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9683249
• LogD (pH = 7.4): 1.9683151
• Log P: 1.968325
• Molar Refractivity: 98.4041 cm^3
• Polarizability: 36.600273 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds