[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate

C25H26FN3O3 — CID 166201596

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate
SMILESCC(Cc1cncc2ccccc12)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O3/c1-18(14-20-16-27-15-19-4-2-3-5-23(19)20)25(31)32-17-24(30)29-12-10-28(11-13-29)22-8-6-21(26)7-9-22/h2-9,15-16,18H,10-14,17H2,1H3
InChIKeyJZBCAXMWEWRZGL-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.44
Rot. Bonds6

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate (PubChem CID 166201596) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate
PubChem CID166201596
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate
SMILESCC(Cc1cncc2ccccc12)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O3/c1-18(14-20-16-27-15-19-4-2-3-5-23(19)20)25(31)32-17-24(30)29-12-10-28(11-13-29)22-8-6-21(26)7-9-22/h2-9,15-16,18H,10-14,17H2,1H3
InChIKeyJZBCAXMWEWRZGL-UHFFFAOYSA-N
XLogP3.44
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]phthalazin-1-one
CID 11428942
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46666500
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898609
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822792
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinolin-8-yloxyethanone
CID 9154776
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526147
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate (CID 166201596) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate is CC(Cc1cncc2ccccc12)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate?
The InChIKey is JZBCAXMWEWRZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-18(14-20-16-27-15-19-4-2-3-5-23(19)20)25(31)32-17-24(30)29-12-10-28(11-13-29)22-8-6-21(26)7-9-22/h2-9,15-16,18H,10-14,17H2,1H3.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate has a molecular weight of 435.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate is sourced from PubChem (CID 166201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).