3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide

C25H21FN2O3 — CID 176619596

IUPAC3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide
SMILESCc1ccccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C4COC4)c3)c21
InChIInChI=1S/C25H21FN2O3/c1-14-5-2-3-6-19(14)23-22-20(25(30)28-23)7-4-8-21(22)27-24(29)16-9-15(10-18(26)11-16)17-12-31-13-17/h2-11,17,23H,12-13H2,1H3,(H,27,29)(H,28,30)
InChIKeyQNJAUILCMSFQQQ-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.33
Rot. Bonds4

About 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide

3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide (PubChem CID 176619596) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide
PubChem CID176619596
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide
SMILESCc1ccccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C4COC4)c3)c21
InChIInChI=1S/C25H21FN2O3/c1-14-5-2-3-6-19(14)23-22-20(25(30)28-23)7-4-8-21(22)27-24(29)16-9-15(10-18(26)11-16)17-12-31-13-17/h2-11,17,23H,12-13H2,1H3,(H,27,29)(H,28,30)
InChIKeyQNJAUILCMSFQQQ-UHFFFAOYSA-N
XLogP4.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide
CID 166821596
3-fluoro-N-[6-(fluoromethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166821630
3-fluoro-N-[6-(hydroxymethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166822459
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
CID 176619299
5-bromo-4-methyl-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 166822654
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 176619907
3-fluoro-N-(3-naphthalen-2-yl-1-oxo-2,3-dihydroisoindol-4-yl)-5-(trifluoromethyl)benzamide
CID 166821555
N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619698
3-fluoro-N-[4-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide
CID 166822308
N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176618763
N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176618929

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide?
The IUPAC name of 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide (CID 176619596) is 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide?
The canonical SMILES for 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide is Cc1ccccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C4COC4)c3)c21.
What is the InChIKey of 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide?
The InChIKey is QNJAUILCMSFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-14-5-2-3-6-19(14)23-22-20(25(30)28-23)7-4-8-21(22)27-24(29)16-9-15(10-18(26)11-16)17-12-31-13-17/h2-11,17,23H,12-13H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide?
3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide has a molecular weight of 416.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide is sourced from PubChem (CID 176619596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).