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

C19H23FN6O3 — CID 24862944

IUPAC(5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C19H23FN6O3/c1-2-18(27)24-9-7-23(8-10-24)17-4-3-14(11-16(17)20)26-13-15(29-19(26)28)12-25-6-5-21-22-25/h3-6,11,15H,2,7-10,12-13H2,1H3/t15-/m0/s1
InChIKeyNVYATFWOEQFFAO-HNNXBMFYSA-N
MW402.43 g/mol
LogP1.50
Rot. Bonds5

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

(5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 24862944) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID24862944
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name(5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C19H23FN6O3/c1-2-18(27)24-9-7-23(8-10-24)17-4-3-14(11-16(17)20)26-13-15(29-19(26)28)12-25-6-5-21-22-25/h3-6,11,15H,2,7-10,12-13H2,1H3/t15-/m0/s1
InChIKeyNVYATFWOEQFFAO-HNNXBMFYSA-N
XLogP1.50
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 24862944) is (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is CCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1.
What is the InChIKey of (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is NVYATFWOEQFFAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-2-18(27)24-9-7-23(8-10-24)17-4-3-14(11-16(17)20)26-13-15(29-19(26)28)12-25-6-5-21-22-25/h3-6,11,15H,2,7-10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 402.43 g/mol, XLogP of 1.50, 5 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-propanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 24862944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).