2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide

C17H16FN3O — CID 58727054

IUPAC2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
SMILESO=C(NCCNC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H16FN3O/c18-15-8-4-3-7-14(15)17(22)20-10-9-19-16-13-6-2-1-5-12(13)11-21-16/h1-8H,9-11H2,(H,19,21)(H,20,22)
InChIKeyCCLJYRWYFYAXNE-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.11
Rot. Bonds4

About 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide

2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide (PubChem CID 58727054) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
PubChem CID58727054
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
SMILESO=C(NCCNC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H16FN3O/c18-15-8-4-3-7-14(15)17(22)20-10-9-19-16-13-6-2-1-5-12(13)11-21-16/h1-8H,9-11H2,(H,19,21)(H,20,22)
InChIKeyCCLJYRWYFYAXNE-UHFFFAOYSA-N
XLogP2.11
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-methylbenzamide
CID 15987557
(2-fluorophenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 801421
US10155764, Example 20
CID 118917355
US10155764, Example 5
CID 118928689
US10155764, Example 6
CID 118928737
Chem-US-00135
CID 118928777
US10807959, Example B7
CID 146370740
1-benzoyl-2-phenyl-4,5-dihydro-1H-imidazole
CID 777294
1-(3,5-dimethylbenzoyl)-2-phenyl-4,5-dihydro-1H-imidazole
CID 777295
1-(4-fluorobenzoyl)-2-phenyl-4,5-dihydro-1H-imidazole
CID 777298
(Z)-N-(1-(1-cyano-2-oxo-2-(piperidin-1-yl)ethylidene)-1H-isoindol-3-yl)-4-fluorobenzamide
CID 2034370
N-[1-cyclohexyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-methylbenzamide
CID 15987552

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide (CID 58727054) is 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide is O=C(NCCNC1=NCc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The InChIKey is CCLJYRWYFYAXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c18-15-8-4-3-7-14(15)17(22)20-10-9-19-16-13-6-2-1-5-12(13)11-21-16/h1-8H,9-11H2,(H,19,21)(H,20,22).
What are the key properties of 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide has a molecular weight of 297.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide is sourced from PubChem (CID 58727054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).