4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}benzaldehyde

• ChemBase ID: 183654
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(c4)C=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=Cc1ccc(c(c1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C20H22N2O3/c1-25-19-6-5-14(13-23)7-17(19)12-21-9-15-8-16(11-21)18-3-2-4-20(24)22(18)10-15/h2-7,13,15-16H,8-12H2,1H3
• InChIKey: GKZTVKRMKDJHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}benzaldehyde

Database IDs

• PubChem SID: 164239564
• PubChem CID: 1770975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7444363
• LogD (pH = 7.4): 0.943801
• Log P: 1.3824985
• Molar Refractivity: 99.8828 cm^3
• Polarizability: 36.89969 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds