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

C24H28FN3O2 — CID 87623826

IUPAC3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal
SMILESCc1cc2c(cc1C)C(CC(C=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H28FN3O2/c1-16-12-21-22(13-17(16)2)24(30)28(19-6-4-18(25)5-7-19)23(21)14-20(15-29)27-10-8-26(3)9-11-27/h4-7,12-13,15,20,23H,8-11,14H2,1-3H3
InChIKeyZKGBLLAQLWFBPA-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.35
Rot. Bonds5

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

3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal (PubChem CID 87623826) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal
PubChem CID87623826
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal
SMILESCc1cc2c(cc1C)C(CC(C=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H28FN3O2/c1-16-12-21-22(13-17(16)2)24(30)28(19-6-4-18(25)5-7-19)23(21)14-20(15-29)27-10-8-26(3)9-11-27/h4-7,12-13,15,20,23H,8-11,14H2,1-3H3
InChIKeyZKGBLLAQLWFBPA-UHFFFAOYSA-N
XLogP3.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal?
The IUPAC name of 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal (CID 87623826) is 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal is Cc1cc2c(cc1C)C(CC(C=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal?
The InChIKey is ZKGBLLAQLWFBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-16-12-21-22(13-17(16)2)24(30)28(19-6-4-18(25)5-7-19)23(21)14-20(15-29)27-10-8-26(3)9-11-27/h4-7,12-13,15,20,23H,8-11,14H2,1-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal?
3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal has a molecular weight of 409.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal is sourced from PubChem (CID 87623826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).