(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C18H22BFN4O4 — CID 23626595

IUPAC(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)OC1(C)C
InChIInChI=1S/C18H22BFN4O4/c1-17(2)18(3,4)28-19(27-17)14-6-5-12(9-15(14)20)24-11-13(26-16(24)25)10-23-8-7-21-22-23/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyXQCYMIJJORUVKO-ZDUSSCGKSA-N
MW388.21 g/mol
LogP1.74
Rot. Bonds4

About (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 23626595) has the molecular formula C18H22BFN4O4 and a molecular weight of 388.21 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID23626595
Molecular FormulaC18H22BFN4O4
Molecular Weight388.21 g/mol
Exact Mass388.17
IUPAC Name(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)OC1(C)C
InChIInChI=1S/C18H22BFN4O4/c1-17(2)18(3,4)28-19(27-17)14-6-5-12(9-15(14)20)24-11-13(26-16(24)25)10-23-8-7-21-22-23/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyXQCYMIJJORUVKO-ZDUSSCGKSA-N
XLogP1.74
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one
CID 70917959
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
[[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-methylsulfanylmethylidene]azanium
CID 59988988
3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 76734453
(5R)-3-[3-fluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126484471
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11756137
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
(5R)-3-(3-fluoro-4-thiophen-2-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 141353390
(5R)-3-(3-methyl-1,2-benzoxazol-6-yl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24737782
(5R)-3-[3-fluoro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105500
3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 68936048

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 23626595) is (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is CC1(C)OB(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)OC1(C)C.
What is the InChIKey of (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is XQCYMIJJORUVKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22BFN4O4/c1-17(2)18(3,4)28-19(27-17)14-6-5-12(9-15(14)20)24-11-13(26-16(24)25)10-23-8-7-21-22-23/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 388.21 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 23626595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).