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

C19H21FN4O5 — CID 22022996

IUPAC1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C19H21FN4O5/c20-15-9-13(16-10-14(29-21-16)12-27-18-3-8-28-22-18)1-2-17(15)23-4-6-24(7-5-23)19(26)11-25/h1-3,8-9,14,25H,4-7,10-12H2
InChIKeySAOQMNGOFMEZAB-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.03
Rot. Bonds6

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

1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 22022996) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID22022996
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Name1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C19H21FN4O5/c20-15-9-13(16-10-14(29-21-16)12-27-18-3-8-28-22-18)1-2-17(15)23-4-6-24(7-5-23)19(26)11-25/h1-3,8-9,14,25H,4-7,10-12H2
InChIKeySAOQMNGOFMEZAB-UHFFFAOYSA-N
XLogP1.03
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone (CID 22022996) is 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is SAOQMNGOFMEZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5/c20-15-9-13(16-10-14(29-21-16)12-27-18-3-8-28-22-18)1-2-17(15)23-4-6-24(7-5-23)19(26)11-25/h1-3,8-9,14,25H,4-7,10-12H2.
What are the key properties of 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 404.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 22022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).