(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C20H27FN2O3 — CID 75366948

IUPAC(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCCN(CC)C[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C20H27FN2O3/c1-3-23(4-2)13-20-18(24)10-9-17(25-20)11-16-12-19(26-22-16)14-5-7-15(21)8-6-14/h5-8,12,17-18,20,24H,3-4,9-11,13H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyJEHHSBMABMVSQZ-CMKODMSKSA-N
MW362.45 g/mol
LogP3.27
Rot. Bonds7

About (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75366948) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75366948
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCCN(CC)C[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C20H27FN2O3/c1-3-23(4-2)13-20-18(24)10-9-17(25-20)11-16-12-19(26-22-16)14-5-7-15(21)8-6-14/h5-8,12,17-18,20,24H,3-4,9-11,13H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyJEHHSBMABMVSQZ-CMKODMSKSA-N
XLogP3.27
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75366948) is (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is CCN(CC)C[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O.
What is the InChIKey of (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is JEHHSBMABMVSQZ-CMKODMSKSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-3-23(4-2)13-20-18(24)10-9-17(25-20)11-16-12-19(26-22-16)14-5-7-15(21)8-6-14/h5-8,12,17-18,20,24H,3-4,9-11,13H2,1-2H3/t17-,18-,20+/m0/s1.
What are the key properties of (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 362.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75366948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).