2-{9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 176699
• Molecular Formular: C23H18N2O2
• Molecular Mass: 354.40122
• Monoisotopic Mass: 354.13682783
• SMILES: c12c(NC(c3c(C1)cccc3)CN1C(=O)c3c(C1=O)cccc3)cccc2
• Canonical SMILES: O=C1N(CC2Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2
• InChIKey: XXHUCKUXFLTXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione; 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}isoindole-1,3-dione; 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl}isoindole-1,3-dione
• Synonyms: 2-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione; 6-(Phthalimidomethyl)-5,6-dihydromorphanthridine; 6-(Phthalimidomethyl)-6,11-dihydro-5h-dibenz[b,e]azepine; 2-((6,11-Dihydro-5H-dibenzo[b,e]azepin-6-yl)methyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 143878-20-0
• PubChem SID: 164232609
• PubChem CID: 9946627

CALCULATED PROPERTIES

• Acid pKa: 18.476347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.093392
• LogD (pH = 7.4): 4.094374
• Log P: 4.0943866
• Molar Refractivity: 106.4563 cm^3
• Polarizability: 39.169434 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid

Product Information

• Purity: 95+%