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

• ChemBase ID: 176700
• Molecular Formular: C23H16N2O2
• Molecular Mass: 352.38534
• Monoisotopic Mass: 352.12117776
• SMILES: c12c(N=C(c3c(C1)cccc3)CN1C(=O)c3c(C1=O)cccc3)cccc2
• Canonical SMILES: O=C1N(CC2=Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C23H16N2O2/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/h1-12H,13-14H2
• InChIKey: QAVFEJRLIYLUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-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),4,6,9,12,14-heptaen-10-ylmethyl}isoindole-1,3-dione
• Synonyms: 2-(11H-Dibenz[b,e]azepin-6-ylmethyl)-1H-isoindole-1,3(2H)-dione; 6-(Phthalimidomethyl)morphanthridine

Database IDs

• CAS Number: 74860-00-7
• PubChem SID: 164232610
• PubChem CID: 11142718

CALCULATED PROPERTIES

• Acid pKa: 14.472111
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.429559
• LogD (pH = 7.4): 4.4296274
• Log P: 4.4296284
• Molar Refractivity: 106.538 cm^3
• Polarizability: 38.72721 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Yellow Solid