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

C22H16BrFN2O2 — CID 166821596

IUPAC3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide
SMILESCc1ccccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(Br)c3)c21
InChIInChI=1S/C22H16BrFN2O2/c1-12-5-2-3-6-16(12)20-19-17(22(28)26-20)7-4-8-18(19)25-21(27)13-9-14(23)11-15(24)10-13/h2-11,20H,1H3,(H,25,27)(H,26,28)
InChIKeyGQDKVQQVDRSZOM-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.98
Rot. Bonds3

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

3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide (PubChem CID 166821596) has the molecular formula C22H16BrFN2O2 and a molecular weight of 439.28 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide
PubChem CID166821596
Molecular FormulaC22H16BrFN2O2
Molecular Weight439.28 g/mol
Exact Mass438.04
IUPAC Name3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide
SMILESCc1ccccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(Br)c3)c21
InChIInChI=1S/C22H16BrFN2O2/c1-12-5-2-3-6-16(12)20-19-17(22(28)26-20)7-4-8-18(19)25-21(27)13-9-14(23)11-15(24)10-13/h2-11,20H,1H3,(H,25,27)(H,26,28)
InChIKeyGQDKVQQVDRSZOM-UHFFFAOYSA-N
XLogP4.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide
CID 176619596
5-bromo-4-methyl-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 166822654
3-fluoro-N-[6-(hydroxymethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166822459
3-fluoro-N-[6-(fluoromethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166821630
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
N-[(3S)-6-bromo-3-(2,3-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821655
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 176619907
5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
CID 176619299
N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822701
N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619698
N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821569
3-fluoro-N-[4-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide
CID 166822308

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide (CID 166821596) is 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide is Cc1ccccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(Br)c3)c21.
What is the InChIKey of 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide?
The InChIKey is GQDKVQQVDRSZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O2/c1-12-5-2-3-6-16(12)20-19-17(22(28)26-20)7-4-8-18(19)25-21(27)13-9-14(23)11-15(24)10-13/h2-11,20H,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide?
3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide has a molecular weight of 439.28 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide is sourced from PubChem (CID 166821596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).