N-(3-acetylphenyl)-2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamide

• ChemBase ID: 214540
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)CC1)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CN1CCc2c(C1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C22H24N2O4/c1-15(25)16-4-2-5-19(10-16)23-22(26)14-24-7-6-17-11-20-21(12-18(17)13-24)28-9-3-8-27-20/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,23,26)
• InChIKey: WQWHNWZUMBKISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-{2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamide

Database IDs

• PubChem SID: 164270450
• PubChem CID: 4967793

CALCULATED PROPERTIES

• Acid pKa: 13.215718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7719864
• LogD (pH = 7.4): 1.993847
• Log P: 1.9975561
• Molar Refractivity: 108.4978 cm^3
• Polarizability: 40.928574 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds