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

C18H18FN3O — CID 58726914

IUPAC2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide
SMILESO=C(NCCCNC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C18H18FN3O/c19-16-9-4-3-8-15(16)18(23)21-11-5-10-20-17-14-7-2-1-6-13(14)12-22-17/h1-4,6-9H,5,10-12H2,(H,20,22)(H,21,23)
InChIKeyRXPYKDDERBXSFP-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.50
Rot. Bonds5

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

2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide (PubChem CID 58726914) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide
PubChem CID58726914
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide
SMILESO=C(NCCCNC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C18H18FN3O/c19-16-9-4-3-8-15(16)18(23)21-11-5-10-20-17-14-7-2-1-6-13(14)12-22-17/h1-4,6-9H,5,10-12H2,(H,20,22)(H,21,23)
InChIKeyRXPYKDDERBXSFP-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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Related Compounds

3,4-Dihydropyrimido(2,1-A)isoindol-6(2H)-one
CID 2803168
(2-fluorophenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 801421
1-benzoyl-2-phenyl-4,5-dihydro-1H-imidazole
CID 777294
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-[4-[(5S)-2-phenyl-4,5-dihydro-1H-imidazol-5-yl]butyl]benzamide
CID 155513647
6-phenyl-3,4-dihydro-2H-2,5-benzodiazocin-1-one
CID 2737971
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4891327
(Z)-N-(1-(1-cyano-2-(isopentylamino)-2-oxoethylidene)-1H-isoindol-3-yl)-2-fluorobenzamide
CID 7619149
4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide
CID 57328710
2-[(3-Fluorophenyl)methyl]-6-(2-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 156601803
N-[2-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]benzamide
CID 1257933

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide (CID 58726914) is 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide is O=C(NCCCNC1=NCc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
The InChIKey is RXPYKDDERBXSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-16-9-4-3-8-15(16)18(23)21-11-5-10-20-17-14-7-2-1-6-13(14)12-22-17/h1-4,6-9H,5,10-12H2,(H,20,22)(H,21,23).
What are the key properties of 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide?
2-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 2-fluoro-N-[3-(3H-isoindol-1-ylamino)propyl]benzamide is sourced from PubChem (CID 58726914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).