2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxypyridin-3-yl)acetamide

• ChemBase ID: 224926
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O4/c1-25-15-7-6-10(9-18-15)19-14(22)8-13-17(24)20-12-5-3-2-4-11(12)16(23)21-13/h2-7,9,13H,8H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t13-/m1/s1
• InChIKey: QVMWNBXSCJAJNJ-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-(6-methoxypyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxypyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164280836
• PubChem CID: 52905479

CALCULATED PROPERTIES

• Acid pKa: 11.978454
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2168175
• LogD (pH = 7.4): 1.2169569
• Log P: 1.2169696
• Molar Refractivity: 91.7634 cm^3
• Polarizability: 33.485657 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds