2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(quinolin-5-yl)acetamide

• ChemBase ID: 228038
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cccn2)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H16N4O3/c25-18(22-15-9-3-8-14-12(15)6-4-10-21-14)11-17-20(27)23-16-7-2-1-5-13(16)19(26)24-17/h1-10,17H,11H2,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1
• InChIKey: PRBFVFQMLNJFCH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(quinolin-5-yl)acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(quinolin-5-yl)acetamide

Database IDs

• PubChem SID: 164283948
• PubChem CID: 71755157

CALCULATED PROPERTIES

• Acid pKa: 11.996577
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1313899
• LogD (pH = 7.4): 2.1551871
• Log P: 2.1555104
• Molar Refractivity: 101.0649 cm^3
• Polarizability: 38.399456 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds