[2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate

C21H23FN4O6 — CID 22022958

IUPAC[2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C21H23FN4O6/c1-14(27)29-13-21(28)26-7-5-25(6-8-26)19-3-2-15(10-17(19)22)18-11-16(32-23-18)12-30-20-4-9-31-24-20/h2-4,9-10,16H,5-8,11-13H2,1H3
InChIKeyLPWDKXNWLRZBQS-UHFFFAOYSA-N
MW446.44 g/mol
LogP1.60
Rot. Bonds7

About [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 22022958) has the molecular formula C21H23FN4O6 and a molecular weight of 446.44 g/mol. Its IUPAC name is [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID22022958
Molecular FormulaC21H23FN4O6
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name[2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C21H23FN4O6/c1-14(27)29-13-21(28)26-7-5-25(6-8-26)19-3-2-15(10-17(19)22)18-11-16(32-23-18)12-30-20-4-9-31-24-20/h2-4,9-10,16H,5-8,11-13H2,1H3
InChIKeyLPWDKXNWLRZBQS-UHFFFAOYSA-N
XLogP1.60
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 22022958) is [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1.
What is the InChIKey of [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is LPWDKXNWLRZBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O6/c1-14(27)29-13-21(28)26-7-5-25(6-8-26)19-3-2-15(10-17(19)22)18-11-16(32-23-18)12-30-20-4-9-31-24-20/h2-4,9-10,16H,5-8,11-13H2,1H3.
What are the key properties of [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 446.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22022958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).