N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C22H20FN3O5 — CID 55531666

IUPACN-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)ccc1F
InChIInChI=1S/C22H20FN3O5/c1-12(27)24-19-10-14(5-7-18(19)23)25-20(28)13-4-6-16-17(9-13)22(30)26(21(16)29)11-15-3-2-8-31-15/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,24,27)(H,25,28)
InChIKeyOOVUHVMAOSLGCH-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.81
Rot. Bonds5

About N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 55531666) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID55531666
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC NameN-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)ccc1F
InChIInChI=1S/C22H20FN3O5/c1-12(27)24-19-10-14(5-7-18(19)23)25-20(28)13-4-6-16-17(9-13)22(30)26(21(16)29)11-15-3-2-8-31-15/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,24,27)(H,25,28)
InChIKeyOOVUHVMAOSLGCH-UHFFFAOYSA-N
XLogP2.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362630
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322712
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 55531666) is N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is CC(=O)Nc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)ccc1F.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is OOVUHVMAOSLGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-12(27)24-19-10-14(5-7-18(19)23)25-20(28)13-4-6-16-17(9-13)22(30)26(21(16)29)11-15-3-2-8-31-15/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55531666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).