6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

• ChemBase ID: 11141
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)C=O
• Canonical SMILES: O=Cc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C17H17NO3/c1-10-13-8-11-4-2-6-18-7-3-5-12(15(11)18)16(13)21-17(20)14(10)9-19/h8-9H,2-7H2,1H3
• InChIKey: ZBZZGJPDANZGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-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; 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
• IUPAC Traditional name: 6-methyl-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; 6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde
• Synonyms: 9-methyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbaldehyde; 8-Methyl-10-oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carbaldehyde

Database IDs

• MDL Number: MFCD01076737
• PubChem SID: 160974448
• PubChem CID: 701775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5838304
• LogD (pH = 7.4): 2.588282
• Log P: 2.5883393
• Molar Refractivity: 81.2293 cm^3
• Polarizability: 30.032217 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds