(11E)-11-(2H-1,3-benzodioxol-5-ylmethylidene)-11,13-dihydro-6H-5a,12-diazatetraphen-13-one

• ChemBase ID: 212510
• Molecular Formular: C24H16N2O3
• Molecular Mass: 380.39544
• Monoisotopic Mass: 380.11609238
• SMILES: c12n(c3c(c(=O)n1)cccc3)Cc1c(/C/2=C\c2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: O=c1nc2/C(=C/c3ccc4c(c3)OCO4)/c3ccccc3Cn2c2c1cccc2
• InChI: InChI=1S/C24H16N2O3/c27-24-18-7-3-4-8-20(18)26-13-16-5-1-2-6-17(16)19(23(26)25-24)11-15-9-10-21-22(12-15)29-14-28-21/h1-12H,13-14H2/b19-11+
• InChIKey: KNUXGXGXMLHCHD-YBFXNURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11E)-11-(2H-1,3-benzodioxol-5-ylmethylidene)-11,13-dihydro-6H-5a,12-diazatetraphen-13-one
• IUPAC Traditional name: (11E)-11-(2H-1,3-benzodioxol-5-ylmethylidene)-6H-5a,12-diazatetraphen-13-one

Database IDs

• PubChem SID: 164268420
• PubChem CID: 5741081

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.064631
• LogD (pH = 7.4): 4.0646315
• Log P: 4.0646315
• Molar Refractivity: 110.3811 cm^3
• Polarizability: 41.531036 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds