4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

• ChemBase ID: 11188
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c12c3c4c(cc2cc(c(=O)o1)C=O)CCCN4CCC3
• Canonical SMILES: O=Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C16H15NO3/c18-9-12-8-11-7-10-3-1-5-17-6-2-4-13(14(10)17)15(11)20-16(12)19/h7-9H,1-6H2
• InChIKey: ZRIWXONEOQIGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
• IUPAC Traditional name: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
• Synonyms: 10-Oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carbaldehyde; 11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbaldehyde

Database IDs

• MDL Number: MFCD00228049
• PubChem SID: 160974495
• PubChem CID: 809813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.283783
• LogD (pH = 7.4): 2.2888794
• Log P: 2.2889447
• Molar Refractivity: 76.9473 cm^3
• Polarizability: 28.195202 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false