3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methylpyridin-2-yl)propanamide

• ChemBase ID: 224344
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1nc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(n1)C)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H18N4O3/c1-11-5-4-8-15(19-11)22-16(23)10-9-14-18(25)20-13-7-3-2-6-12(13)17(24)21-14/h2-8,14H,9-10H2,1H3,(H,20,25)(H,21,24)(H,19,22,23)/t14-/m0/s1
• InChIKey: LMCAFFNZNSWTPP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methylpyridin-2-yl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methylpyridin-2-yl)propanamide

Database IDs

• PubChem SID: 164280254
• PubChem CID: 51052308

CALCULATED PROPERTIES

• Acid pKa: 11.768184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7186373
• LogD (pH = 7.4): 1.793605
• Log P: 1.7946723
• Molar Refractivity: 94.6467 cm^3
• Polarizability: 34.53159 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