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

• ChemBase ID: 221974
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1cccnc1
• InChI: InChI=1S/C17H16N4O3/c22-15(19-10-11-4-3-7-18-9-11)8-14-17(24)20-13-6-2-1-5-12(13)16(23)21-14/h1-7,9,14H,8,10H2,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1
• InChIKey: IVIMPZODGCITCY-AWEZNQCLSA-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-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164277884
• PubChem CID: 39377494

CALCULATED PROPERTIES

• Acid pKa: 12.017572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4145487
• LogD (pH = 7.4): 0.48606434
• Log P: 0.48708805
• Molar Refractivity: 88.0409 cm^3
• Polarizability: 32.776333 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds