3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one

C23H28FN3O — CID 68918110

IUPAC3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one
SMILESCCC1(N2CCN(C)CC2)c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c1-5-23(26-12-10-25(4)11-13-26)21-15-17(3)16(2)14-20(21)22(28)27(23)19-8-6-18(24)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyCMLBPFASHSGXII-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.91
Rot. Bonds3

About 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one

3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one (PubChem CID 68918110) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one.

Molecular Properties

Compound Name3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one
PubChem CID68918110
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one
SMILESCCC1(N2CCN(C)CC2)c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c1-5-23(26-12-10-25(4)11-13-26)21-15-17(3)16(2)14-20(21)22(28)27(23)19-8-6-18(24)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyCMLBPFASHSGXII-UHFFFAOYSA-N
XLogP3.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one?
The IUPAC name of 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one (CID 68918110) is 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one.
What is the SMILES notation for 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one?
The canonical SMILES for 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one is CCC1(N2CCN(C)CC2)c2cc(C)c(C)cc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one?
The InChIKey is CMLBPFASHSGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-5-23(26-12-10-25(4)11-13-26)21-15-17(3)16(2)14-20(21)22(28)27(23)19-8-6-18(24)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one?
3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one has a molecular weight of 381.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one is sourced from PubChem (CID 68918110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).