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

• ChemBase ID: 224413
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccncc1
• Canonical SMILES: O=C(Nc1ccncc1)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O3/c22-15(19-11-7-9-18-10-8-11)6-5-14-17(24)20-13-4-2-1-3-12(13)16(23)21-14/h1-4,7-10,14H,5-6H2,(H,20,24)(H,21,23)(H,18,19,22)/t14-/m0/s1
• InChIKey: YHPWHOUJBUJHIK-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-(pyridin-4-yl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-4-yl)propanamide

Database IDs

• PubChem SID: 164280323
• PubChem CID: 51052364

CALCULATED PROPERTIES

• Acid pKa: 12.020215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7395067
• LogD (pH = 7.4): 1.0617675
• Log P: 1.0688446
• Molar Refractivity: 89.7417 cm^3
• Polarizability: 32.767715 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