6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one

C27H30FN3O2 — CID 52945840

IUPAC6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIInChI=1S/C27H30FN3O2/c1-19-15-21-18-29-27(32)24(21)17-26(19)33-14-3-2-9-30-10-12-31(13-11-30)25-6-4-5-20-16-22(28)7-8-23(20)25/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,29,32)
InChIKeyMGUCYNMYMMBXDP-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.51
Rot. Bonds7

About 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one

6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one (PubChem CID 52945840) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one
PubChem CID52945840
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIInChI=1S/C27H30FN3O2/c1-19-15-21-18-29-27(32)24(21)17-26(19)33-14-3-2-9-30-10-12-31(13-11-30)25-6-4-5-20-16-22(28)7-8-23(20)25/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,29,32)
InChIKeyMGUCYNMYMMBXDP-UHFFFAOYSA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.51
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-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one (CID 52945840) is 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one is Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2.
What is the InChIKey of 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is MGUCYNMYMMBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-19-15-21-18-29-27(32)24(21)17-26(19)33-14-3-2-9-30-10-12-31(13-11-30)25-6-4-5-20-16-22(28)7-8-23(20)25/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,29,32).
What are the key properties of 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one?
6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 447.55 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-5-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 52945840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).