(2S)-N-(4-bromo-2-fluorophenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 196132
• Molecular Formular: C21H18BrFN2O6
• Molecular Mass: 493.2798232
• Monoisotopic Mass: 492.03322653
• SMILES: C1(N2[C@H](C(=O)Nc3c(cc(cc3)Br)F)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C21H18BrFN2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-13-5-3-10(22)9-12(13)23/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20?/m0/s1
• InChIKey: DAACLAFXBIVWMI-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-bromo-2-fluorophenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(4-bromo-2-fluorophenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252042
• PubChem CID: 16398723

CALCULATED PROPERTIES

• Acid pKa: 11.4272585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0467231
• LogD (pH = 7.4): 3.0466847
• Log P: 3.0467236
• Molar Refractivity: 111.4339 cm^3
• Polarizability: 42.29136 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds