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

• ChemBase ID: 222746
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccncc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccncc1
• InChI: InChI=1S/C16H14N4O3/c21-14(18-10-5-7-17-8-6-10)9-13-16(23)19-12-4-2-1-3-11(12)15(22)20-13/h1-8,13H,9H2,(H,19,23)(H,20,22)(H,17,18,21)/t13-/m0/s1
• InChIKey: PJPXFKMVVSXRLB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278656
• PubChem CID: 39378465

CALCULATED PROPERTIES

• Polarizability: 30.935093 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.004133
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4520979
• LogD (pH = 7.4): 0.7731495
• Log P: 0.7801834
• Molar Refractivity: 84.9867 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds