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

C23H26FN3O2 — CID 87624422

IUPAC2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCc1cc2c(cc1C)C(C(C=O)N1CCN(C)CC1)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C23H26FN3O2/c1-15-11-19-20(12-16(15)2)23(29)27(18-6-4-5-17(24)13-18)22(19)21(14-28)26-9-7-25(3)8-10-26/h4-6,11-14,21-22H,7-10H2,1-3H3
InChIKeyVCEHTRXUAMMAEI-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.96
Rot. Bonds4

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

2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde (PubChem CID 87624422) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
PubChem CID87624422
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCc1cc2c(cc1C)C(C(C=O)N1CCN(C)CC1)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C23H26FN3O2/c1-15-11-19-20(12-16(15)2)23(29)27(18-6-4-5-17(24)13-18)22(19)21(14-28)26-9-7-25(3)8-10-26/h4-6,11-14,21-22H,7-10H2,1-3H3
InChIKeyVCEHTRXUAMMAEI-UHFFFAOYSA-N
XLogP2.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.96
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 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde (CID 87624422) is 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde is Cc1cc2c(cc1C)C(C(C=O)N1CCN(C)CC1)N(c1cccc(F)c1)C2=O.
What is the InChIKey of 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The InChIKey is VCEHTRXUAMMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15-11-19-20(12-16(15)2)23(29)27(18-6-4-5-17(24)13-18)22(19)21(14-28)26-9-7-25(3)8-10-26/h4-6,11-14,21-22H,7-10H2,1-3H3.
What are the key properties of 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde has a molecular weight of 395.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 87624422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).