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

• ChemBase ID: 222498
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19(24-12-11-14-5-1-2-6-15(14)13-24)10-9-18-21(27)22-17-8-4-3-7-16(17)20(26)23-18/h1-8,18H,9-13H2,(H,22,27)(H,23,26)/t18-/m0/s1
• InChIKey: GJTPOECHOGSMOM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278408
• PubChem CID: 39378157

CALCULATED PROPERTIES

• Acid pKa: 12.03218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2569857
• LogD (pH = 7.4): 2.2569766
• Log P: 2.2569861
• Molar Refractivity: 103.1591 cm^3
• Polarizability: 38.438198 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds