2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 214362
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)CN2Cc3c(cc4c(c3)OCCCO4)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CN1CCc2c(C1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C23H26N2O3/c26-23(25-9-3-6-17-5-1-2-7-20(17)25)16-24-10-8-18-13-21-22(14-19(18)15-24)28-12-4-11-27-21/h1-2,5,7,13-14H,3-4,6,8-12,15-16H2
• InChIKey: YEUQTLOZKNBXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-{2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}ethanone

Database IDs

• PubChem SID: 164270272
• PubChem CID: 4869877

CALCULATED PROPERTIES

• Acid pKa: 17.537262
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8493236
• LogD (pH = 7.4): 2.748199
• Log P: 2.788432
• Molar Refractivity: 109.1215 cm^3
• Polarizability: 41.983646 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds