7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

C26H27F2N3O2 — CID 25069355

IUPAC7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIInChI=1S/C26H27F2N3O2/c27-20-8-6-18-4-3-5-22(21(18)16-20)31-13-11-30(12-14-31)10-1-2-15-33-23-9-7-19-17-29-26(32)24(19)25(23)28/h3-9,16H,1-2,10-15,17H2,(H,29,32)
InChIKeyPFCBMQJUWYAJDO-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.34
Rot. Bonds7

About 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069355) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069355
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIInChI=1S/C26H27F2N3O2/c27-20-8-6-18-4-3-5-22(21(18)16-20)31-13-11-30(12-14-31)10-1-2-15-33-23-9-7-19-17-29-26(32)24(19)25(23)28/h3-9,16H,1-2,10-15,17H2,(H,29,32)
InChIKeyPFCBMQJUWYAJDO-UHFFFAOYSA-N
XLogP4.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

7-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
CID 52942615
6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164306
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
7-[4-[4-(5-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073716
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-[4-[4-(3-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one
CID 21073666
4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one
CID 21073347
6-[3-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
CID 25068964
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinoline
CID 50943740
4-[4-[4-(2,4-dimethylphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10156458

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 25069355) is 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21.
What is the InChIKey of 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is PFCBMQJUWYAJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c27-20-8-6-18-4-3-5-22(21(18)16-20)31-13-11-30(12-14-31)10-1-2-15-33-23-9-7-19-17-29-26(32)24(19)25(23)28/h3-9,16H,1-2,10-15,17H2,(H,29,32).
What are the key properties of 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 451.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).