[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone

C21H24FNO6 — CID 134708816

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCO[C@H](CO)[C@H]2c2ccc(OC)c(OC)c2)c(F)c1
InChIInChI=1S/C21H24FNO6/c1-26-14-5-6-15(16(22)11-14)21(25)23-8-9-29-19(12-24)20(23)13-4-7-17(27-2)18(10-13)28-3/h4-7,10-11,19-20,24H,8-9,12H2,1-3H3/t19-,20-/m1/s1
InChIKeyUCGDLGRPEKJWEJ-WOJBJXKFSA-N
MW405.42 g/mol
LogP2.43
Rot. Bonds6

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone (PubChem CID 134708816) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
PubChem CID134708816
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCO[C@H](CO)[C@H]2c2ccc(OC)c(OC)c2)c(F)c1
InChIInChI=1S/C21H24FNO6/c1-26-14-5-6-15(16(22)11-14)21(25)23-8-9-29-19(12-24)20(23)13-4-7-17(27-2)18(10-13)28-3/h4-7,10-11,19-20,24H,8-9,12H2,1-3H3/t19-,20-/m1/s1
InChIKeyUCGDLGRPEKJWEJ-WOJBJXKFSA-N
XLogP2.43
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 134708050
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
5-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157020442
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone
CID 134712019
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 134703457
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134713064
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
CID 134699130

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone (CID 134708816) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCO[C@H](CO)[C@H]2c2ccc(OC)c(OC)c2)c(F)c1.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The InChIKey is UCGDLGRPEKJWEJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-26-14-5-6-15(16(22)11-14)21(25)23-8-9-29-19(12-24)20(23)13-4-7-17(27-2)18(10-13)28-3/h4-7,10-11,19-20,24H,8-9,12H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone has a molecular weight of 405.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 134708816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).