N-(5-chloro-2-hydroxyphenyl)-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 224598
• Molecular Formular: C17H14ClN3O4
• Molecular Mass: 359.76376
• Monoisotopic Mass: 359.06728362
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(ccc1O)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H14ClN3O4/c18-9-5-6-14(22)12(7-9)19-15(23)8-13-17(25)20-11-4-2-1-3-10(11)16(24)21-13/h1-7,13,22H,8H2,(H,19,23)(H,20,25)(H,21,24)/t13-/m1/s1
• InChIKey: ZBVDBUSUXVOZLT-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280508
• PubChem CID: 52905124

CALCULATED PROPERTIES

• Acid pKa: 8.245419
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2975607
• LogD (pH = 7.4): 2.2408018
• Log P: 2.298335
• Molar Refractivity: 93.9293 cm^3
• Polarizability: 34.36171 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds