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

C26H28FN3O2 — CID 52942916

IUPAC6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIInChI=1S/C26H28FN3O2/c27-21-8-6-19-4-3-5-25(23(19)16-21)30-13-11-29(12-14-30)10-1-2-15-32-22-9-7-20-18-28-26(31)24(20)17-22/h3-9,16-17H,1-2,10-15,18H2,(H,28,31)
InChIKeyFIVZLAMKROFZLS-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.20
Rot. Bonds7

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

6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 52942916) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID52942916
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIInChI=1S/C26H28FN3O2/c27-21-8-6-19-4-3-5-25(23(19)16-21)30-13-11-29(12-14-30)10-1-2-15-32-22-9-7-20-18-28-26(31)24(20)17-22/h3-9,16-17H,1-2,10-15,18H2,(H,28,31)
InChIKeyFIVZLAMKROFZLS-UHFFFAOYSA-N
XLogP4.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 52942916) is 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21.
What is the InChIKey of 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is FIVZLAMKROFZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-21-8-6-19-4-3-5-25(23(19)16-21)30-13-11-29(12-14-30)10-1-2-15-32-22-9-7-20-18-28-26(31)24(20)17-22/h3-9,16-17H,1-2,10-15,18H2,(H,28,31).
What are the key properties of 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 52942916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).