6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one

C26H25F2N3O2 — CID 69164306

IUPAC6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
SMILESO=C1N=Cc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIInChI=1S/C26H25F2N3O2/c27-23-14-18-4-3-5-25(21(18)16-24(23)28)31-11-9-30(10-12-31)8-1-2-13-33-20-7-6-19-17-29-26(32)22(19)15-20/h3-7,14-17H,1-2,8-13H2
InChIKeyLVGUKGVLUNOYFI-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.67
Rot. Bonds7

About 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one

6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one (PubChem CID 69164306) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
PubChem CID69164306
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
SMILESO=C1N=Cc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIInChI=1S/C26H25F2N3O2/c27-23-14-18-4-3-5-25(21(18)16-24(23)28)31-11-9-30(10-12-31)8-1-2-13-33-20-7-6-19-17-29-26(32)22(19)15-20/h3-7,14-17H,1-2,8-13H2
InChIKeyLVGUKGVLUNOYFI-UHFFFAOYSA-N
XLogP4.67
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69163669
7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
CID 25069355
7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073741
7-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 134098503
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
2-[4-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]butoxy]-4,8-dimethylpyrido[2,3-d]pyrimidin-7-one
CID 21073229
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339838
1-[4-(4-chloro-3-fluorophenoxy)butyl]-4-[2-(4-methoxyphenyl)phenyl]piperazine
CID 162642955
1-methyl-4-(7-nonoxynaphthalen-1-yl)piperazine
CID 67762808
7-[4-[4-(5-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073716

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one?
The IUPAC name of 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one (CID 69164306) is 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one.
What is the SMILES notation for 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one?
The canonical SMILES for 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one is O=C1N=Cc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21.
What is the InChIKey of 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one?
The InChIKey is LVGUKGVLUNOYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c27-23-14-18-4-3-5-25(21(18)16-24(23)28)31-11-9-30(10-12-31)8-1-2-13-33-20-7-6-19-17-29-26(32)22(19)15-20/h3-7,14-17H,1-2,8-13H2.
What are the key properties of 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one?
6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one has a molecular weight of 449.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one is sourced from PubChem (CID 69164306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).