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

• ChemBase ID: 222144
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1cccnc1
• InChI: InChI=1S/C18H18N4O3/c23-16(20-11-12-4-3-9-19-10-12)8-7-15-18(25)21-14-6-2-1-5-13(14)17(24)22-15/h1-6,9-10,15H,7-8,11H2,(H,20,23)(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: RCEORHYVFWSKMW-HNNXBMFYSA-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-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164278054
• PubChem CID: 39377700

CALCULATED PROPERTIES

• Acid pKa: 12.031642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7032097
• LogD (pH = 7.4): 0.77472585
• Log P: 0.77574927
• Molar Refractivity: 92.7959 cm^3
• Polarizability: 34.61028 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