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

• ChemBase ID: 227776
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H22N4O4/c26-19(22-14-5-7-15(8-6-14)25-9-11-29-12-10-25)13-18-21(28)23-17-4-2-1-3-16(17)20(27)24-18/h1-8,18H,9-13H2,(H,22,26)(H,23,28)(H,24,27)/t18-/m1/s1
• InChIKey: XTELWINNDYNXNS-GOSISDBHSA-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-[4-(morpholin-4-yl)phenyl]acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(morpholin-4-yl)phenyl]acetamide

Database IDs

• PubChem SID: 164283686
• PubChem CID: 71754896

CALCULATED PROPERTIES

• Acid pKa: 12.018114
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8873836
• LogD (pH = 7.4): 1.8873891
• Log P: 1.8873992
• Molar Refractivity: 110.6467 cm^3
• Polarizability: 40.29615 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds