methyl 2-fluoro-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}benzoate

• ChemBase ID: 227450
• Molecular Formular: C20H20FN3O4
• Molecular Mass: 385.3889032
• Monoisotopic Mass: 385.14378436
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(C(=O)OC)c(cc4)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1cc(ccc1F)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20FN3O4/c1-28-19(26)15-8-14(5-6-16(15)21)22-20(27)23-9-12-7-13(11-23)17-3-2-4-18(25)24(17)10-12/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,27)
• InChIKey: WRFOOOLIKBSDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-fluoro-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]benzoate

Database IDs

• PubChem SID: 164283360
• PubChem CID: 71754580

CALCULATED PROPERTIES

• Acid pKa: 13.298696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3839664
• LogD (pH = 7.4): 1.383966
• Log P: 1.3839666
• Molar Refractivity: 103.8677 cm^3
• Polarizability: 37.481358 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds