methyl 2-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl}acetate

• ChemBase ID: 220854
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)C2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N2O4/c1-21-13(18)9-17-11-6-3-2-5-10(11)14(19)16-8-4-7-12(16)15(17)20/h2-3,5-6,12H,4,7-9H2,1H3
• InChIKey: KSNGNHHCBHTIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl}acetate
• IUPAC Traditional name: methyl 2-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl}acetate

Database IDs

• PubChem SID: 164276764
• PubChem CID: 16653480

CALCULATED PROPERTIES

• Acid pKa: 14.679305
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31597468
• LogD (pH = 7.4): 0.3159748
• Log P: 0.31597483
• Molar Refractivity: 74.4896 cm^3
• Polarizability: 28.466145 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds