3-[(methylamino)methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 119736
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n12c(=O)c(cc3c1c(ccc3)CCC2)CNC
• Canonical SMILES: CNCc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C14H16N2O/c1-15-9-12-8-11-5-2-4-10-6-3-7-16(13(10)11)14(12)17/h2,4-5,8,15H,3,6-7,9H2,1H3
• InChIKey: HOXBKJLVDHSBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 3-[(methylamino)methyl]-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 2-((methylamino)methyl)-6,7-dihydropyrido[3,2,1-ij]quinolin-3(5H)-one

Database IDs

• PubChem SID: 162108221
• PubChem CID: 16394669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6324632
• LogD (pH = 7.4): -0.13270773
• Log P: 1.3861436
• Molar Refractivity: 68.8696 cm^3
• Polarizability: 26.159275 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds