1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H30FN3O — CID 57420875

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2cc(-c3ccccc3F)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H30FN3O/c26-24-7-2-1-6-23(24)20-8-9-21-17-27(11-10-19(21)16-20)18-25(30)29-14-12-28(13-15-29)22-4-3-5-22/h1-2,6-9,16,22H,3-5,10-15,17-18H2
InChIKeyJVCBGTPWCCTGDG-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57420875) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID57420875
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2cc(-c3ccccc3F)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H30FN3O/c26-24-7-2-1-6-23(24)20-8-9-21-17-27(11-10-19(21)16-20)18-25(30)29-14-12-28(13-15-29)22-4-3-5-22/h1-2,6-9,16,22H,3-5,10-15,17-18H2
InChIKeyJVCBGTPWCCTGDG-UHFFFAOYSA-N
XLogP3.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421055
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 71168151
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57421076
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59463577
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421017

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57420875) is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CN1CCc2cc(-c3ccccc3F)ccc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JVCBGTPWCCTGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c26-24-7-2-1-6-23(24)20-8-9-21-17-27(11-10-19(21)16-20)18-25(30)29-14-12-28(13-15-29)22-4-3-5-22/h1-2,6-9,16,22H,3-5,10-15,17-18H2.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 407.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57420875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).