2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide

C24H23FN2O4 — CID 158268472

IUPAC2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1F
InChIInChI=1S/C24H23FN2O4/c1-2-20(18-5-3-4-6-19(18)25)26-23(30)14-7-9-17-15(11-14)13-27(24(17)31)21-10-8-16(28)12-22(21)29/h3-7,9,11,20-21H,2,8,10,12-13H2,1H3,(H,26,30)/t20-,21?/m1/s1
InChIKeyGISYAELXJXXGGY-VQCQRNETSA-N
MW422.46 g/mol
LogP3.35
Rot. Bonds5

About 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide

2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 158268472) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
PubChem CID158268472
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1F
InChIInChI=1S/C24H23FN2O4/c1-2-20(18-5-3-4-6-19(18)25)26-23(30)14-7-9-17-15(11-14)13-27(24(17)31)21-10-8-16(28)12-22(21)29/h3-7,9,11,20-21H,2,8,10,12-13H2,1H3,(H,26,30)/t20-,21?/m1/s1
InChIKeyGISYAELXJXXGGY-VQCQRNETSA-N
XLogP3.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
CID 158383440
2-(2,4-dioxocyclohexyl)-4-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 159944577
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157176860
2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157081595
(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 166425969
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1S)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-3H-isoindole-5-carboxamide
CID 155338913
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338947
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide (CID 158268472) is 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide is CC[C@@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)c1ccccc1F.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is GISYAELXJXXGGY-VQCQRNETSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-2-20(18-5-3-4-6-19(18)25)26-23(30)14-7-9-17-15(11-14)13-27(24(17)31)21-10-8-16(28)12-22(21)29/h3-7,9,11,20-21H,2,8,10,12-13H2,1H3,(H,26,30)/t20-,21?/m1/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide?
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 158268472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).