3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione

C18H20FN3O3 — CID 53368386

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
SMILESO=c1c(N2CCOCC2)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C18H20FN3O3/c19-13-1-3-14(4-2-13)20-5-7-21(8-6-20)15-16(18(24)17(15)23)22-9-11-25-12-10-22/h1-4H,5-12H2
InChIKeyJZYCMOUGKCPXNZ-UHFFFAOYSA-N
MW345.37 g/mol
LogP0.58
Rot. Bonds3

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione

3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione (PubChem CID 53368386) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
PubChem CID53368386
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
SMILESO=c1c(N2CCOCC2)c(N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C18H20FN3O3/c19-13-1-3-14(4-2-13)20-5-7-21(8-6-20)15-16(18(24)17(15)23)22-9-11-25-12-10-22/h1-4H,5-12H2
InChIKeyJZYCMOUGKCPXNZ-UHFFFAOYSA-N
XLogP0.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
4-(4-morpholin-4-ylphenyl)piperazine-2,6-dione
CID 63787858
(4-fluorophenyl)sulfonyl-(4-morpholin-4-ylphenyl)azanide
CID 4742987
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
1-(4-fluorophenyl)-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110560474
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959426
3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53368046
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
4-[4-[5-(4-fluorophenyl)pyrazol-1-yl]phenyl]morpholine
CID 70981081
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione (CID 53368386) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione is O=c1c(N2CCOCC2)c(N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
The InChIKey is JZYCMOUGKCPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-13-1-3-14(4-2-13)20-5-7-21(8-6-20)15-16(18(24)17(15)23)22-9-11-25-12-10-22/h1-4H,5-12H2.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione?
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione has a molecular weight of 345.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).