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

C16H21Cl2FN6O2 — CID 69364107

IUPAC(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C16H19FN6O2.2ClH/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;;/h1-2,5,8-9,13,18H,3-4,6-7,10-11H2;2*1H/t13-;;/m0../s1
InChIKeyBWRJVWBRNOJCEC-GXKRWWSZSA-N
MW419.29 g/mol
LogP1.70
Rot. Bonds4

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

(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride (PubChem CID 69364107) has the molecular formula C16H21Cl2FN6O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
PubChem CID69364107
Molecular FormulaC16H21Cl2FN6O2
Molecular Weight419.29 g/mol
Exact Mass418.11
IUPAC Name(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C16H19FN6O2.2ClH/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;;/h1-2,5,8-9,13,18H,3-4,6-7,10-11H2;2*1H/t13-;;/m0../s1
InChIKeyBWRJVWBRNOJCEC-GXKRWWSZSA-N
XLogP1.70
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[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-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105500
(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
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-[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
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-ol;hydrochloride
CID 174491478
(5R)-3-[3-fluoro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105384
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(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

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-one;dihydrochloride?
The IUPAC name of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride (CID 69364107) is (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride.
What is the SMILES notation for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride?
The canonical SMILES for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride is Cl.Cl.O=C1O[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-one;dihydrochloride?
The InChIKey is BWRJVWBRNOJCEC-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H19FN6O2.2ClH/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;;/h1-2,5,8-9,13,18H,3-4,6-7,10-11H2;2*1H/t13-;;/m0../s1.
What are the key properties of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride?
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride has a molecular weight of 419.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-one;dihydrochloride is sourced from PubChem (CID 69364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).