(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride

C16H22ClFN6O2 — CID 174491478

IUPAC(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride
SMILESCl.OC1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C16H21FN6O2.ClH/c17-14-9-12(1-2-15(14)21-6-3-18-4-7-21)23-11-13(25-16(23)24)10-22-8-5-19-20-22;/h1-2,5,8-9,13,16,18,24H,3-4,6-7,10-11H2;1H/t13-,16?;/m0./s1
InChIKeyKMFTZYFELKOAQB-MRTSDAHRSA-N
MW384.84 g/mol
LogP0.43
Rot. Bonds4

About (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride

(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride (PubChem CID 174491478) has the molecular formula C16H22ClFN6O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride.

Molecular Properties

Compound Name(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride
PubChem CID174491478
Molecular FormulaC16H22ClFN6O2
Molecular Weight384.84 g/mol
Exact Mass384.15
IUPAC Name(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride
SMILESCl.OC1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C16H21FN6O2.ClH/c17-14-9-12(1-2-15(14)21-6-3-18-4-7-21)23-11-13(25-16(23)24)10-22-8-5-19-20-22;/h1-2,5,8-9,13,16,18,24H,3-4,6-7,10-11H2;1H/t13-,16?;/m0./s1
InChIKeyKMFTZYFELKOAQB-MRTSDAHRSA-N
XLogP0.43
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
3-(4-bromo-3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174591470
3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole
CID 142236760
4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboximidamide
CID 71472776
(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-[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-(4-hexanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24881596
(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-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
(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-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58746161
(5R)-3-[3-fluoro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105384

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride?
The IUPAC name of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride (CID 174491478) is (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride.
What is the SMILES notation for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride?
The canonical SMILES for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride is Cl.OC1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride?
The InChIKey is KMFTZYFELKOAQB-MRTSDAHRSA-N. The full InChI is InChI=1S/C16H21FN6O2.ClH/c17-14-9-12(1-2-15(14)21-6-3-18-4-7-21)23-11-13(25-16(23)24)10-22-8-5-19-20-22;/h1-2,5,8-9,13,16,18,24H,3-4,6-7,10-11H2;1H/t13-,16?;/m0./s1.
What are the key properties of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride?
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride has a molecular weight of 384.84 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride is sourced from PubChem (CID 174491478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).