4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

C23H23ClFN3O — CID 13025583

IUPAC4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2cc3ccc(Cl)cc3cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H23ClFN3O/c24-20-6-3-18-15-23(26-16-19(18)14-20)28-12-10-27(11-13-28)9-1-2-22(29)17-4-7-21(25)8-5-17/h3-8,14-16H,1-2,9-13H2
InChIKeyIZEXEKZNMALQEU-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.81
Rot. Bonds6

About 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 13025583) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID13025583
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2cc3ccc(Cl)cc3cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H23ClFN3O/c24-20-6-3-18-15-23(26-16-19(18)14-20)28-12-10-27(11-13-28)9-1-2-22(29)17-4-7-21(25)8-5-17/h3-8,14-16H,1-2,9-13H2
InChIKeyIZEXEKZNMALQEU-UHFFFAOYSA-N
XLogP4.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
7-chloro-3-piperazin-1-ylisoquinoline
CID 13025580
N-(3-chlorophenyl)-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide
CID 23794104
1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one
CID 15541847
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline
CID 157448670
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
CID 132530361

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 13025583) is 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCN(c2cc3ccc(Cl)cc3cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is IZEXEKZNMALQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c24-20-6-3-18-15-23(26-16-19(18)14-20)28-12-10-27(11-13-28)9-1-2-22(29)17-4-7-21(25)8-5-17/h3-8,14-16H,1-2,9-13H2.
What are the key properties of 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 411.91 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloroisoquinolin-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 13025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).