2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide

C23H24FN3O3 — CID 69277947

IUPAC2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
SMILESO=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C23H24FN3O3/c24-18-6-3-5-16(13-18)15-27-22(29)19-8-7-17(14-20(19)23(27)30)21(28)25-9-4-12-26-10-1-2-11-26/h3,5-8,13-14H,1-2,4,9-12,15H2,(H,25,28)
InChIKeyFITOOIUOEVSUAS-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.84
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide

2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide (PubChem CID 69277947) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
PubChem CID69277947
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
SMILESO=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C23H24FN3O3/c24-18-6-3-5-16(13-18)15-27-22(29)19-8-7-17(14-20(19)23(27)30)21(28)25-9-4-12-26-10-1-2-11-26/h3,5-8,13-14H,1-2,4,9-12,15H2,(H,25,28)
InChIKeyFITOOIUOEVSUAS-UHFFFAOYSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylphenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 24786050
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
2-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24785779
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
2-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24782980
2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 24783746
2-(3-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 69279118
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 24782975
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
CID 69276981
3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804732

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide (CID 69277947) is 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide is O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(F)c1)C2=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
The InChIKey is FITOOIUOEVSUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-6-3-5-16(13-18)15-27-22(29)19-8-7-17(14-20(19)23(27)30)21(28)25-9-4-12-26-10-1-2-11-26/h3,5-8,13-14H,1-2,4,9-12,15H2,(H,25,28).
What are the key properties of 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide is sourced from PubChem (CID 69277947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).