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

C23H28FN3O — CID 68918108

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(CCN1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H28FN3O/c1-16-14-20-21(15-17(16)2)23(28)27(19-6-4-18(24)5-7-19)22(20)8-9-26-12-10-25(3)11-13-26/h4-7,14-15,22H,8-13H2,1-3H3
InChIKeyXLSYCUJKFUEYLC-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.78
Rot. Bonds4

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

2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one (PubChem CID 68918108) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
PubChem CID68918108
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(CCN1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H28FN3O/c1-16-14-20-21(15-17(16)2)23(28)27(19-6-4-18(24)5-7-19)22(20)8-9-26-12-10-25(3)11-13-26/h4-7,14-15,22H,8-13H2,1-3H3
InChIKeyXLSYCUJKFUEYLC-UHFFFAOYSA-N
XLogP3.78
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one (CID 68918108) is 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one is Cc1cc2c(cc1C)C(CCN1CCN(C)CC1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is XLSYCUJKFUEYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-16-14-20-21(15-17(16)2)23(28)27(19-6-4-18(24)5-7-19)22(20)8-9-26-12-10-25(3)11-13-26/h4-7,14-15,22H,8-13H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 381.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 68918108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).