1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione

• ChemBase ID: 60964
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: N12C(=O)c3c(NC(=O)C1Cc1c2cccc1)cccc3
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2C1Cc1c2cccc1
• InChI: InChI=1S/C16H12N2O2/c19-15-14-9-10-5-1-4-8-13(10)18(14)16(20)11-6-2-3-7-12(11)17-15/h1-8,14H,9H2,(H,17,19)
• InChIKey: WPDQTUIEHQISKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diazatetracyclo[9.7.0.0^3,^8.0^1^3,^1^8]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione; 1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione
• IUPAC Traditional name: 1,9-diazatetracyclo[9.7.0.0^3,^8.0^1^3,^1^8]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione; 1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaene-2,10-dione
• Synonyms: 5H-Indolo[2,1-c][1,4]benzodiazepine-6,12(5aH,7H)-dione

Database IDs

• MDL Number: MFCD18064947
• PubChem SID: 162026705
• PubChem CID: 51052355

CALCULATED PROPERTIES

• Acid pKa: 10.729302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1200783
• LogD (pH = 7.4): 2.1198783
• Log P: 2.120081
• Molar Refractivity: 76.0662 cm^3
• Polarizability: 28.194777 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds