Metabolite M1 Metabolite, Tezacaftor

Name

M1 Metabolite, Tezacaftor

Description

Not Available

Structure

Similar Structures

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

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-0090070000-7f5c63583cd98b688635
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gba-0010950000-fe78e2e8aab2ce20a43a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-1800290000-119bfeda90b7294e4093
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3101980000-70713b3446b364d0fa47
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-2700960000-5b9d56a8651086d3305b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-5659870000-1fc53a5885e28e3a56a9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.16576	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.56131	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.47383	predicted	DeepCCS 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

Metabolite M1 Metabolite, Tezacaftor

Structure for M1 Metabolite, Tezacaftor

Collision Cross Sections (CCS)