1,9-diazatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione

• ChemBase ID: 60965
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: N12C(=O)c3c(NC(=O)C1Cc1c(C2)cccc1)cccc3
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2C1Cc1ccccc1C2
• InChI: InChI=1S/C17H14N2O2/c20-16-15-9-11-5-1-2-6-12(11)10-19(15)17(21)13-7-3-4-8-14(13)18-16/h1-8,15H,9-10H2,(H,18,20)
• InChIKey: ODNBENPJLRSBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diazatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione
• IUPAC Traditional name: 1,9-diazatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione
• Synonyms: 7,12-Dihydroisoquino[3,2-c][1,4]benzodiazepine-6,14(5H,6aH)-dione

Database IDs

• MDL Number: MFCD04122686
• PubChem SID: 162026706
• PubChem CID: 4141299

CALCULATED PROPERTIES

• Acid pKa: 12.005198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8365953
• LogD (pH = 7.4): 2.8365853
• Log P: 2.8365955
• Molar Refractivity: 80.9012 cm^3
• Polarizability: 29.853039 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false