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

C25H29F2N3O — CID 57421055

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2cc(-c3cccc(F)c3F)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H29F2N3O/c26-23-6-2-5-22(25(23)27)19-7-8-20-16-28(10-9-18(20)15-19)17-24(31)30-13-11-29(12-14-30)21-3-1-4-21/h2,5-8,15,21H,1,3-4,9-14,16-17H2
InChIKeyQYXVAXXFRLRUAS-UHFFFAOYSA-N
MW425.52 g/mol
LogP3.69
Rot. Bonds4

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

1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57421055) has the molecular formula C25H29F2N3O and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID57421055
Molecular FormulaC25H29F2N3O
Molecular Weight425.52 g/mol
Exact Mass425.23
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2cc(-c3cccc(F)c3F)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H29F2N3O/c26-23-6-2-5-22(25(23)27)19-7-8-20-16-28(10-9-18(20)15-19)17-24(31)30-13-11-29(12-14-30)21-3-1-4-21/h2,5-8,15,21H,1,3-4,9-14,16-17H2
InChIKeyQYXVAXXFRLRUAS-UHFFFAOYSA-N
XLogP3.69
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
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-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
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-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57421055) is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CN1CCc2cc(-c3cccc(F)c3F)ccc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QYXVAXXFRLRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O/c26-23-6-2-5-22(25(23)27)19-7-8-20-16-28(10-9-18(20)15-19)17-24(31)30-13-11-29(12-14-30)21-3-1-4-21/h2,5-8,15,21H,1,3-4,9-14,16-17H2.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 425.52 g/mol, XLogP of 3.69, 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-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57421055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).