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

• ChemBase ID: 224368
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cnccc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1cccnc1
• InChI: InChI=1S/C16H14N4O3/c21-14(18-10-4-3-7-17-9-10)8-13-16(23)19-12-6-2-1-5-11(12)15(22)20-13/h1-7,9,13H,8H2,(H,18,21)(H,19,23)(H,20,22)/t13-/m0/s1
• InChIKey: OQBRTXBHBGVAPJ-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-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164280278
• PubChem CID: 51052326

CALCULATED PROPERTIES

• Acid pKa: 11.926251
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7515905
• LogD (pH = 7.4): 0.77979624
• Log P: 0.7801834
• Molar Refractivity: 84.9867 cm^3
• Polarizability: 30.93662 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