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

• ChemBase ID: 224388
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ncc(Cl)cc1
• Canonical SMILES: Clc1ccc(nc1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H15ClN4O3/c18-10-5-7-14(19-9-10)22-15(23)8-6-13-17(25)20-12-4-2-1-3-11(12)16(24)21-13/h1-5,7,9,13H,6,8H2,(H,20,25)(H,21,24)(H,19,22,23)/t13-/m0/s1
• InChIKey: RXHARLFCIOLMNX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280298
• PubChem CID: 51052342

CALCULATED PROPERTIES

• Acid pKa: 11.770445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2671735
• LogD (pH = 7.4): 2.267327
• Log P: 2.2673469
• Molar Refractivity: 94.86 cm^3
• Polarizability: 34.703194 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