5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide

C21H19FN2O3 — CID 142789146

IUPAC5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1cc(CC2=CC=CC(F)(CCc3coc4ccccc34)C2)on1
InChIInChI=1S/C21H19FN2O3/c22-21(9-7-15-13-26-19-6-2-1-5-17(15)19)8-3-4-14(12-21)10-16-11-18(20(23)25)24-27-16/h1-6,8,11,13H,7,9-10,12H2,(H2,23,25)
InChIKeyJPSJULDQILKXDV-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.29
Rot. Bonds6

About 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide

5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 142789146) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID142789146
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1cc(CC2=CC=CC(F)(CCc3coc4ccccc34)C2)on1
InChIInChI=1S/C21H19FN2O3/c22-21(9-7-15-13-26-19-6-2-1-5-17(15)19)8-3-4-14(12-21)10-16-11-18(20(23)25)24-27-16/h1-6,8,11,13H,7,9-10,12H2,(H2,23,25)
InChIKeyJPSJULDQILKXDV-UHFFFAOYSA-N
XLogP4.29
TPSA82.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide (CID 142789146) is 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide is NC(=O)c1cc(CC2=CC=CC(F)(CCc3coc4ccccc34)C2)on1.
What is the InChIKey of 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is JPSJULDQILKXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-21(9-7-15-13-26-19-6-2-1-5-17(15)19)8-3-4-14(12-21)10-16-11-18(20(23)25)24-27-16/h1-6,8,11,13H,7,9-10,12H2,(H2,23,25).
What are the key properties of 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide?
5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 366.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(1-benzofuran-3-yl)ethyl]-5-fluorocyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 142789146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).