2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide

C23H20F2N2O4 — CID 159944577

IUPAC2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1F
InChIInChI=1S/C23H20F2N2O4/c1-12(14-4-2-3-5-18(14)24)26-22(30)16-8-7-15-17(21(16)25)11-27(23(15)31)19-9-6-13(28)10-20(19)29/h2-5,7-8,12,19H,6,9-11H2,1H3,(H,26,30)/t12-,19?/m0/s1
InChIKeyOBIASSDXUVJRNA-HSLMYDHPSA-N
MW426.42 g/mol
LogP3.10
Rot. Bonds4

About 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide

2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 159944577) has the molecular formula C23H20F2N2O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
PubChem CID159944577
Molecular FormulaC23H20F2N2O4
Molecular Weight426.42 g/mol
Exact Mass426.14
IUPAC Name2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1F
InChIInChI=1S/C23H20F2N2O4/c1-12(14-4-2-3-5-18(14)24)26-22(30)16-8-7-15-17(21(16)25)11-27(23(15)31)19-9-6-13(28)10-20(19)29/h2-5,7-8,12,19H,6,9-11H2,1H3,(H,26,30)/t12-,19?/m0/s1
InChIKeyOBIASSDXUVJRNA-HSLMYDHPSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide (CID 159944577) is 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1F)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1F.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is OBIASSDXUVJRNA-HSLMYDHPSA-N. The full InChI is InChI=1S/C23H20F2N2O4/c1-12(14-4-2-3-5-18(14)24)26-22(30)16-8-7-15-17(21(16)25)11-27(23(15)31)19-9-6-13(28)10-20(19)29/h2-5,7-8,12,19H,6,9-11H2,1H3,(H,26,30)/t12-,19?/m0/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?
2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 159944577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).