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

C23H26FN3O2 — CID 10386021

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H26FN3O2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyYRMNUGUAGNENQI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.31
Rot. Bonds3

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

2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 10386021) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID10386021
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H26FN3O2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3
InChIKeyYRMNUGUAGNENQI-UHFFFAOYSA-N
XLogP3.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.31
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)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 10386021) is 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is Cc1cc2c(cc1C)C(CC(=O)N1CCN(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)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is YRMNUGUAGNENQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-13,21H,8-11,14H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 395.48 g/mol, XLogP of 3.31, 3 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)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 10386021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).