5-(benzyloxy)-10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 161716
• Molecular Formular: C24H23N3OS
• Molecular Mass: 401.52392
• Monoisotopic Mass: 401.15618337
• SMILES: N1=C(c2c(Sc3c1ccc(c3)OCc1ccccc1)cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=Nc2ccc(cc2Sc2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C24H23N3OS/c1-2-6-18(7-3-1)17-28-19-10-11-21-23(16-19)29-22-9-5-4-8-20(22)24(26-21)27-14-12-25-13-15-27/h1-11,16,25H,12-15,17H2
• InChIKey: XFJQVRTWUFPAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 5-(benzyloxy)-10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 7-(Phenylmethoxy)-11-(1-piperazinyl)dibenzo[b,f][1,4]thiazepine; 7-Benzyloxy-N-des[[2-(2-hydroxy)ethoxy]ethyl] Quetiapine

Database IDs

• CAS Number: 1076198-97-4
• PubChem SID: 162255851
• PubChem CID: 29973580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7448715
• LogD (pH = 7.4): 3.2933855
• Log P: 4.728774
• Molar Refractivity: 122.5307 cm^3
• Polarizability: 46.20717 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 66-68°C

Safety Information

• Storage Condition: -20°C Freezer