5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide

C23H16ClN3O3 — CID 176619299

IUPAC5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
SMILESCc1ccccc1C1NC(=O)c2cccc(NC(=O)c3noc4ccc(Cl)cc34)c21
InChIInChI=1S/C23H16ClN3O3/c1-12-5-2-3-6-14(12)20-19-15(22(28)26-20)7-4-8-17(19)25-23(29)21-16-11-13(24)9-10-18(16)30-27-21/h2-11,20H,1H3,(H,25,29)(H,26,28)
InChIKeyUCDRSOLQIZXTFT-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.87
Rot. Bonds3

About 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide

5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide (PubChem CID 176619299) has the molecular formula C23H16ClN3O3 and a molecular weight of 417.85 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
PubChem CID176619299
Molecular FormulaC23H16ClN3O3
Molecular Weight417.85 g/mol
Exact Mass417.09
IUPAC Name5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
SMILESCc1ccccc1C1NC(=O)c2cccc(NC(=O)c3noc4ccc(Cl)cc34)c21
InChIInChI=1S/C23H16ClN3O3/c1-12-5-2-3-6-14(12)20-19-15(22(28)26-20)7-4-8-17(19)25-23(29)21-16-11-13(24)9-10-18(16)30-27-21/h2-11,20H,1H3,(H,25,29)(H,26,28)
InChIKeyUCDRSOLQIZXTFT-UHFFFAOYSA-N
XLogP4.87
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(oxetan-3-yl)benzamide
CID 176619596
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
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-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166821545
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 166821911
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822286
N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821569
N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821557
N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821536
3-fluoro-N-[6-(hydroxymethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166822459
5-chloro-2-hydroxy-N-(2-methylphenyl)benzamide
CID 970572

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide (CID 176619299) is 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide is Cc1ccccc1C1NC(=O)c2cccc(NC(=O)c3noc4ccc(Cl)cc34)c21.
What is the InChIKey of 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is UCDRSOLQIZXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3/c1-12-5-2-3-6-14(12)20-19-15(22(28)26-20)7-4-8-17(19)25-23(29)21-16-11-13(24)9-10-18(16)30-27-21/h2-11,20H,1H3,(H,25,29)(H,26,28).
What are the key properties of 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide?
5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 417.85 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 176619299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).