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

• ChemBase ID: 222585
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ncccc1C
• Canonical SMILES: O=C(Nc1ncccc1C)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O3/c1-10-5-4-8-18-15(10)21-14(22)9-13-17(24)19-12-7-3-2-6-11(12)16(23)20-13/h2-8,13H,9H2,1H3,(H,19,24)(H,20,23)(H,18,21,22)/t13-/m0/s1
• InChIKey: DTXHVCBMMZIAPV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278495
• PubChem CID: 39378267

CALCULATED PROPERTIES

• Acid pKa: 11.765567
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8419243
• LogD (pH = 7.4): 1.8874284
• Log P: 1.8880622
• Molar Refractivity: 90.3414 cm^3
• Polarizability: 32.698277 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