[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H22FN3O3 — CID 16608221

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H22FN3O3/c25-20-8-1-2-9-21(20)27-13-15-28(16-14-27)22(29)17-31-23(30)11-10-19-6-3-5-18-7-4-12-26-24(18)19/h1-12H,13-17H2/b11-10+
InChIKeyFRYIOSRTNSNTCY-ZHACJKMWSA-N
MW419.46 g/mol
LogP3.28
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608221) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608221
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H22FN3O3/c25-20-8-1-2-9-21(20)27-13-15-28(16-14-27)22(29)17-31-23(30)11-10-19-6-3-5-18-7-4-12-26-24(18)19/h1-12H,13-17H2/b11-10+
InChIKeyFRYIOSRTNSNTCY-ZHACJKMWSA-N
XLogP3.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 40726915
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617844
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608208
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 9483758
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 34854841
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608221) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is FRYIOSRTNSNTCY-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-20-8-1-2-9-21(20)27-13-15-28(16-14-27)22(29)17-31-23(30)11-10-19-6-3-5-18-7-4-12-26-24(18)19/h1-12H,13-17H2/b11-10+.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 419.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).