2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride

C22H23ClFN3O3 — CID 24783746

IUPAC2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(c1ccccc1F)C2=O
InChIInChI=1S/C22H22FN3O3.ClH/c23-18-6-1-2-7-19(18)26-21(28)16-9-8-15(14-17(16)22(26)29)20(27)24-10-5-13-25-11-3-4-12-25;/h1-2,6-9,14H,3-5,10-13H2,(H,24,27);1H
InChIKeyJCOSFIFZVSVRIY-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.26
Rot. Bonds6

About 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride

2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 24783746) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
PubChem CID24783746
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(c1ccccc1F)C2=O
InChIInChI=1S/C22H22FN3O3.ClH/c23-18-6-1-2-7-19(18)26-21(28)16-9-8-15(14-17(16)22(26)29)20(27)24-10-5-13-25-11-3-4-12-25;/h1-2,6-9,14H,3-5,10-13H2,(H,24,27);1H
InChIKeyJCOSFIFZVSVRIY-UHFFFAOYSA-N
XLogP3.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.26
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-(2-fluorophenyl)-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 24783489
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
CID 39540741
2-(3-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 69279118
2-(3-chlorophenyl)-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide
CID 69277588
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 168519610
2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 119391733

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride (CID 24783746) is 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride is Cl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(c1ccccc1F)C2=O.
What is the InChIKey of 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is JCOSFIFZVSVRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3.ClH/c23-18-6-1-2-7-19(18)26-21(28)16-9-8-15(14-17(16)22(26)29)20(27)24-10-5-13-25-11-3-4-12-25;/h1-2,6-9,14H,3-5,10-13H2,(H,24,27);1H.
What are the key properties of 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 431.90 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 24783746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).