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

• ChemBase ID: 227677
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C19H17N5O3/c1-24-10-20-14-8-11(6-7-16(14)24)21-17(25)9-15-19(27)22-13-5-3-2-4-12(13)18(26)23-15/h2-8,10,15H,9H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t15-/m1/s1
• InChIKey: DNFHRDMIOCJULL-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283587
• PubChem CID: 71754800

CALCULATED PROPERTIES

• Acid pKa: 12.006194
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1915871
• LogD (pH = 7.4): 1.5010633
• Log P: 1.5077901
• Molar Refractivity: 100.9508 cm^3
• Polarizability: 37.871845 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds