2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate

C25H28FN3O2 — CID 22503440

IUPAC2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate
SMILESCCN1CCN(c2nc(-c3ccc(CCOC(C)=O)c(F)c3)cc3ccccc23)CC1
InChIInChI=1S/C25H28FN3O2/c1-3-28-11-13-29(14-12-28)25-22-7-5-4-6-20(22)17-24(27-25)21-9-8-19(23(26)16-21)10-15-31-18(2)30/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyAZGLPMFIRRDQPZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate

2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate (PubChem CID 22503440) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate
PubChem CID22503440
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate
SMILESCCN1CCN(c2nc(-c3ccc(CCOC(C)=O)c(F)c3)cc3ccccc23)CC1
InChIInChI=1S/C25H28FN3O2/c1-3-28-11-13-29(14-12-28)25-22-7-5-4-6-20(22)17-24(27-25)21-9-8-19(23(26)16-21)10-15-31-18(2)30/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyAZGLPMFIRRDQPZ-UHFFFAOYSA-N
XLogP4.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methyl-piperazin-1-yl)-4-phenyl-3-[2-(tetrahydro-furan-2-yloxy)-ethyl]-quinoline
CID 10574004
2-[2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinolin-3-yl]-ethanol
CID 10617666
4-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-3-[2-(tetrahydro-furan-2-yloxy)-ethyl]-quinoline
CID 10741549
[2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinolin-3-yl]-acetic acid ethyl ester
CID 11794706
2-[4-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-quinolin-3-yl]-ethanol
CID 44287078
4-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-3-[2-(tetrahydro-pyran-2-yloxy)-ethyl]-quinoline
CID 10742150
6-Methyl-3-(2-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
CID 44360628
6-Methyl-3-(4-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
CID 44360629
1-(4-Ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride
CID 45262205
1-(4-Ethylpiperazin-1-yl)-6-methyl-3-phenylisoquinoline;hydrochloride
CID 45262276
1-(4-Ethylpiperazin-1-yl)-6-methyl-3-(2-methylphenyl)isoquinoline;hydrochloride
CID 45265296
1-(4-Methylpiperazin-1-yl)-3-phenylisoquinoline
CID 10086349

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate?
The IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate (CID 22503440) is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate.
What is the SMILES notation for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate?
The canonical SMILES for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate is CCN1CCN(c2nc(-c3ccc(CCOC(C)=O)c(F)c3)cc3ccccc23)CC1.
What is the InChIKey of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate?
The InChIKey is AZGLPMFIRRDQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-3-28-11-13-29(14-12-28)25-22-7-5-4-6-20(22)17-24(27-25)21-9-8-19(23(26)16-21)10-15-31-18(2)30/h4-9,16-17H,3,10-15H2,1-2H3.
What are the key properties of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate?
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate has a molecular weight of 421.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-fluorophenyl]ethyl acetate is sourced from PubChem (CID 22503440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).