(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

C17H21FN6O2 — CID 174447498

IUPAC(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C17H21FN6O2/c18-15-9-13(1-2-16(15)22-6-3-19-4-7-22)24-11-14(26-17(24)12-25)10-23-8-5-20-21-23/h1-2,5,8-9,12,14,17,19H,3-4,6-7,10-11H2/t14-,17?/m0/s1
InChIKeyXAXWLJHKOWMDST-MBIQTGHCSA-N
MW360.39 g/mol
LogP0.26
Rot. Bonds5

About (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174447498) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174447498
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C17H21FN6O2/c18-15-9-13(1-2-16(15)22-6-3-19-4-7-22)24-11-14(26-17(24)12-25)10-23-8-5-20-21-23/h1-2,5,8-9,12,14,17,19H,3-4,6-7,10-11H2/t14-,17?/m0/s1
InChIKeyXAXWLJHKOWMDST-MBIQTGHCSA-N
XLogP0.26
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174447498) is (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1O[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-oxazolidine-2-carbaldehyde?
The InChIKey is XAXWLJHKOWMDST-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H21FN6O2/c18-15-9-13(1-2-16(15)22-6-3-19-4-7-22)24-11-14(26-17(24)12-25)10-23-8-5-20-21-23/h1-2,5,8-9,12,14,17,19H,3-4,6-7,10-11H2/t14-,17?/m0/s1.
What are the key properties of (5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 360.39 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 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-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174447498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).