(5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C19H22FN7O4 — CID 142673021

IUPAC(5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCCOC(OCC)c1cn(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1
InChIInChI=1S/C19H22FN7O4/c1-3-29-18(30-4-2)16-12-27(24-22-16)17-6-5-13(9-15(17)20)26-11-14(31-19(26)28)10-25-8-7-21-23-25/h5-9,12,14,18H,3-4,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVHTNYEVSLGTWLB-AWEZNQCLSA-N
MW431.43 g/mol
LogP2.09
Rot. Bonds9

About (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 142673021) has the molecular formula C19H22FN7O4 and a molecular weight of 431.43 g/mol. Its IUPAC name is (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID142673021
Molecular FormulaC19H22FN7O4
Molecular Weight431.43 g/mol
Exact Mass431.17
IUPAC Name(5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCCOC(OCC)c1cn(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1
InChIInChI=1S/C19H22FN7O4/c1-3-29-18(30-4-2)16-12-27(24-22-16)17-6-5-13(9-15(17)20)26-11-14(31-19(26)28)10-25-8-7-21-23-25/h5-9,12,14,18H,3-4,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVHTNYEVSLGTWLB-AWEZNQCLSA-N
XLogP2.09
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboximidamide
CID 71472776
(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-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
ethyl 2-[3-[1-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]acetate
CID 145494476
(5R)-3-[4-[4-(2,2-dichloroacetyl)piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 162661201
(5R)-3-[3-fluoro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105500
(5R)-3-[3-fluoro-4-[3-(5-trimethylsilyl-1,2-oxazol-3-yl)pyrrol-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25049886
(5R)-3-[3-fluoro-4-[6-[(1S)-1-methoxyethyl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626437
(5R)-3-[3-fluoro-4-(4-hexanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24881596
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-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 142673021) is (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is CCOC(OCC)c1cn(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1.
What is the InChIKey of (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is VHTNYEVSLGTWLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22FN7O4/c1-3-29-18(30-4-2)16-12-27(24-22-16)17-6-5-13(9-15(17)20)26-11-14(31-19(26)28)10-25-8-7-21-23-25/h5-9,12,14,18H,3-4,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 431.43 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[4-(diethoxymethyl)triazol-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 142673021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).