N-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217780
• Molecular Formular: C25H22FN3O3
• Molecular Mass: 431.4588832
• Monoisotopic Mass: 431.1645198
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)Nc1c(F)cccc1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)Nc1ccccc1F
• InChI: InChI=1S/C25H22FN3O3/c26-17-6-2-4-8-19(17)28-23(30)21-20-9-11-25(32-20)14-29(24(31)22(21)25)12-10-15-13-27-18-7-3-1-5-16(15)18/h1-9,11,13,20-22,27H,10,12,14H2,(H,28,30)/t20-,21+,22+,25-/m1/s1
• InChIKey: URBCGUIJNJBRFA-HXKBJWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164273690
• PubChem CID: 71753280

CALCULATED PROPERTIES

• Acid pKa: 11.769425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.844429
• LogD (pH = 7.4): 2.8444116
• Log P: 2.8444293
• Molar Refractivity: 118.8993 cm^3
• Polarizability: 45.70347 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds