Metabolite M1 Metabolite, Tezacaftor
- Name
- M1 Metabolite, Tezacaftor
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- W7IY3YL3Y6
- CAS number
- Not Available
- Weight
- Average: 518.489
Monoisotopic: 518.166471022 - Chemical Formula
- C26H25F3N2O6
- InChI Key
- BMKQCBWIEAQYOI-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H25F3N2O6/c1-24(2)21-8-13-7-17(16(27)10-18(13)31(21)11-15(12-32)35-23(24)34)30-22(33)25(5-6-25)14-3-4-19-20(9-14)37-26(28,29)36-19/h3-4,7-10,15,23,32,34H,5-6,11-12H2,1-2H3,(H,30,33)
- IUPAC Name
- 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-[8-fluoro-2-hydroxy-4-(hydroxymethyl)-1,1-dimethyl-1H,2H,4H,5H-[1,4]oxazepino[4,5-a]indol-9-yl]cyclopropane-1-carboxamide
- SMILES
- CC1(C)C(O)OC(CO)CN2C3=CC(F)=C(NC(=O)C4(CC4)C4=CC5=C(OC(F)(F)O5)C=C4)C=C3C=C12
- Reactions
- Tezacaftor M1 Metabolite, Tezacaftor, M2 Metabolite, Tezacaftor, and M5 metabolite, Tezacaftor
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.16576 predictedDeepCCS 1.0 (2019) [M+H]+ 222.56131 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.47383 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 81367411
- Predicted Properties
Property Value Source Water Solubility 0.0149 mg/mL ALOGPS logP 3.43 ALOGPS logP 4.82 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 11.38 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.18 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 123.05 m3·mol-1 Chemaxon Polarizability 50.6 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon