Edivoxetine

C18H26FNO4 — CID 11186829

IUPAC(1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol
SMILESCOC1=C(C=C(C=C1)F)C[C@]([C@@H]2CNCCO2)(C3CCOCC3)O
InChIInChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyCPBHSHYQQLFAPW-ZWKOTPCHSA-N
MW339.40 g/mol
LogP1.30
Rot. Bonds5

About Edivoxetine

Edivoxetine (PubChem CID 11186829) has the molecular formula C18H26FNO4 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol.

Molecular Properties

Compound NameEdivoxetine
PubChem CID11186829
Molecular FormulaC18H26FNO4
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name(1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol
SMILESCOC1=C(C=C(C=C1)F)C[C@]([C@@H]2CNCCO2)(C3CCOCC3)O
InChIInChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyCPBHSHYQQLFAPW-ZWKOTPCHSA-N
XLogP1.30
TPSA60.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity393

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Nebivolol
CID 71301
Nebivolol Hydrochloride
CID 24866733
Dexnebivolol
CID 189562
2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-, hydrochloride (1:1), (alphaR,alpha'R,2R,2'S)-rel-
CID 11626384
(R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-phenylethanol
CID 11438393
(2S,3S)-2-[alpha-(2-(3-Fluoropropyl)phenoxy)phenylmethyl]morpholine
CID 25188771
(R)-2-(2-ethoxyphenyl)-1-((S)-morpholin-2-yl)-1-phenylethanol
CID 44410096
(R)-2-(2-isopropoxyphenyl)-1-((S)-morpholin-2-yl)-1-phenylethanol
CID 44410236
2,2'-Azanediylbis(1-(6-fluorochroman-2-yl)ethanol) hydrochloride
CID 9933004
(1R)-2-(2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-phenylethanol;hydrochloride
CID 15949838
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 16099231
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 16099245

Frequently Asked Questions

What is the IUPAC name of Edivoxetine?
The IUPAC name of Edivoxetine (CID 11186829) is (1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol.
What is the SMILES notation for Edivoxetine?
The canonical SMILES for Edivoxetine is COC1=C(C=C(C=C1)F)C[C@]([C@@H]2CNCCO2)(C3CCOCC3)O.
What is the InChIKey of Edivoxetine?
The InChIKey is CPBHSHYQQLFAPW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of Edivoxetine?
Edivoxetine has a molecular weight of 339.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Edivoxetine is sourced from PubChem (CID 11186829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).