4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide

C18H18FN3O — CID 58727087

IUPAC4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide
SMILESO=C(NCCCNC1=NCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O/c19-15-8-6-13(7-9-15)18(23)21-11-3-10-20-17-16-5-2-1-4-14(16)12-22-17/h1-2,4-9H,3,10-12H2,(H,20,22)(H,21,23)
InChIKeyJGKMRWPUHHPNPY-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.50
Rot. Bonds5

About 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide

4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide (PubChem CID 58727087) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide
PubChem CID58727087
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide
SMILESO=C(NCCCNC1=NCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O/c19-15-8-6-13(7-9-15)18(23)21-11-3-10-20-17-16-5-2-1-4-14(16)12-22-17/h1-2,4-9H,3,10-12H2,(H,20,22)(H,21,23)
InChIKeyJGKMRWPUHHPNPY-UHFFFAOYSA-N
XLogP2.50
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide (CID 58727087) is 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide is O=C(NCCCNC1=NCc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
The InChIKey is JGKMRWPUHHPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-15-8-6-13(7-9-15)18(23)21-11-3-10-20-17-16-5-2-1-4-14(16)12-22-17/h1-2,4-9H,3,10-12H2,(H,20,22)(H,21,23).
What are the key properties of 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide has a molecular weight of 311.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide is sourced from PubChem (CID 58727087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).