N-(3-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: 217593
• Molecular Formular: C25H22FN3O3
• Molecular Mass: 431.4588832
• Monoisotopic Mass: 431.1645198
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1cc(F)ccc1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: Fc1cccc(c1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C25H22FN3O3/c26-16-4-3-5-17(12-16)28-23(30)21-20-8-10-25(32-20)14-29(24(31)22(21)25)11-9-15-13-27-19-7-2-1-6-18(15)19/h1-8,10,12-13,20-22,27H,9,11,14H2,(H,28,30)/t20-,21-,22+,25-/m1/s1
• InChIKey: DPNUBZLYEMIGGS-ILSIFQBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-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-(3-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: 164273503
• PubChem CID: 71753273

CALCULATED PROPERTIES

• Acid pKa: 13.215149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8444293
• LogD (pH = 7.4): 2.8444285
• Log P: 2.8444293
• Molar Refractivity: 118.8993 cm^3
• Polarizability: 45.70286 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