3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid

C13H9ClFNO5 — CID 117498874

IUPAC3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(c(Cl)c2F)OCCCO3)no1
InChIInChI=1S/C13H9ClFNO5/c14-10-11(15)6(7-5-9(13(17)18)21-16-7)4-8-12(10)20-3-1-2-19-8/h4-5H,1-3H2,(H,17,18)
InChIKeyJIKOJQROYFPVJW-UHFFFAOYSA-N
MW313.67 g/mol
LogP2.99
Rot. Bonds2

About 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid

3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117498874) has the molecular formula C13H9ClFNO5 and a molecular weight of 313.67 g/mol. Its IUPAC name is 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117498874
Molecular FormulaC13H9ClFNO5
Molecular Weight313.67 g/mol
Exact Mass313.02
IUPAC Name3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(c(Cl)c2F)OCCCO3)no1
InChIInChI=1S/C13H9ClFNO5/c14-10-11(15)6(7-5-9(13(17)18)21-16-7)4-8-12(10)20-3-1-2-19-8/h4-5H,1-3H2,(H,17,18)
InChIKeyJIKOJQROYFPVJW-UHFFFAOYSA-N
XLogP2.99
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117476315
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 136931972
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
3-(3-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991111
3-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931933
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117439139
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117427132
4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
CID 117455930
3-(2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117345979
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid (CID 117498874) is 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3c(c(Cl)c2F)OCCCO3)no1.
What is the InChIKey of 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is JIKOJQROYFPVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO5/c14-10-11(15)6(7-5-9(13(17)18)21-16-7)4-8-12(10)20-3-1-2-19-8/h4-5H,1-3H2,(H,17,18).
What are the key properties of 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 313.67 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117498874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).