2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase ID: 228166
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: n12c(nnc1cccc2)CNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C18H16N6O3/c25-16(19-10-15-23-22-14-7-3-4-8-24(14)15)9-13-18(27)20-12-6-2-1-5-11(12)17(26)21-13/h1-8,13H,9-10H2,(H,19,25)(H,20,27)(H,21,26)/t13-/m1/s1
• InChIKey: ICTZWBKWHQVOPT-CYBMUJFWSA-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-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

Database IDs

• PubChem SID: 164284076
• PubChem CID: 71755282

CALCULATED PROPERTIES

• Acid pKa: 11.963448
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39633632
• LogD (pH = 7.4): -0.39623377
• Log P: -0.39622113
• Molar Refractivity: 99.6194 cm^3
• Polarizability: 35.794285 Å^3
• Polar Surface Area: 117.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds