9-ethyl-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: 224346
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: N12C(=O)c3c(N(C(=O)C1Cc1c2cccc1)CC)cccc3
• Canonical SMILES: CCN1C(=O)C2Cc3c(N2C(=O)c2c1cccc2)cccc3
• InChI: InChI=1S/C18H16N2O2/c1-2-19-15-10-6-4-8-13(15)17(21)20-14-9-5-3-7-12(14)11-16(20)18(19)22/h3-10,16H,2,11H2,1H3
• InChIKey: AOHZSXPEJBIIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-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
• IUPAC Traditional name: 9-ethyl-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

Database IDs

• PubChem SID: 164280256
• PubChem CID: 51052310

CALCULATED PROPERTIES

• Acid pKa: 10.620666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3409517
• LogD (pH = 7.4): 2.340694
• Log P: 2.3409548
• Molar Refractivity: 83.9307 cm^3
• Polarizability: 31.876421 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds