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

• ChemBase ID: 222281
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccncc1
• InChI: InChI=1S/C18H18N4O3/c23-16(20-10-7-12-5-8-19-9-6-12)11-15-18(25)21-14-4-2-1-3-13(14)17(24)22-15/h1-6,8-9,15H,7,10-11H2,(H,20,23)(H,21,25)(H,22,24)/t15-/m1/s1
• InChIKey: AVJMKUDQGXIKOJ-OAHLLOKOSA-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-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(pyridin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164278191
• PubChem CID: 39377888

CALCULATED PROPERTIES

• Acid pKa: 12.017857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.65945405
• LogD (pH = 7.4): 0.7740031
• Log P: 0.77574927
• Molar Refractivity: 92.7959 cm^3
• Polarizability: 34.61196 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds