2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase ID: 224833
• Molecular Formular: C20H15N3O5
• Molecular Mass: 377.3502
• Monoisotopic Mass: 377.1011706
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C20H15N3O5/c24-17(21-12-6-7-16-11(9-12)5-8-18(25)28-16)10-15-20(27)22-14-4-2-1-3-13(14)19(26)23-15/h1-9,15H,10H2,(H,21,24)(H,22,27)(H,23,26)/t15-/m1/s1
• InChIKey: YCRSODFDBSDJIS-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-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-oxochromen-6-yl)acetamide

Database IDs

• PubChem SID: 164280743
• PubChem CID: 52905354

CALCULATED PROPERTIES

• Acid pKa: 12.015803
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8079695
• LogD (pH = 7.4): 1.8079596
• Log P: 1.8079696
• Molar Refractivity: 102.6342 cm^3
• Polarizability: 37.2228 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds