14-phenyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9-pentaen-12-one

• ChemBase ID: 60769
• Molecular Formular: C19H16N2O
• Molecular Mass: 288.34314
• Monoisotopic Mass: 288.12626314
• SMILES: C12=C(Nc3c(N=C2)cccc3)CC(CC1=O)c1ccccc1
• Canonical SMILES: O=C1CC(CC2=C1C=Nc1c(N2)cccc1)c1ccccc1
• InChI: InChI=1S/C19H16N2O/c22-19-11-14(13-6-2-1-3-7-13)10-18-15(19)12-20-16-8-4-5-9-17(16)21-18/h1-9,12,14,21H,10-11H2
• InChIKey: AVZHPRSGDWHVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-phenyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9-pentaen-12-one
• IUPAC Traditional name: 14-phenyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9-pentaen-12-one
• Synonyms: 3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo-[b,e][1,4]diazepin-1-one

Database IDs

• MDL Number: MFCD06192264
• PubChem SID: 162026510
• PubChem CID: 2981258

CALCULATED PROPERTIES

• Acid pKa: 8.771704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1313035
• LogD (pH = 7.4): 3.114374
• Log P: 3.131528
• Molar Refractivity: 91.8576 cm^3
• Polarizability: 33.049625 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false