5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid

C15H14FNO5 — CID 117492259

About 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid

5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117492259) has the molecular formula C15H14FNO5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid
• PubChem CID: 117492259
• Molecular Formula: C15H14FNO5
• Molecular Weight: 307.28 g/mol
• Exact Mass: 307.09
• IUPAC Name: 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid
• SMILES: CC(F)c1cc2c(cc1-c1cc(C(=O)O)no1)OCCCO2
• InChI: InChI=1S/C15H14FNO5/c1-8(16)9-5-13-14(21-4-2-3-20-13)6-10(9)12-7-11(15(18)19)17-22-12/h5-8H,2-4H2,1H3,(H,18,19)
• InChIKey: NTHVOJXHVPVENQ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.28
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid?

The IUPAC name of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid (CID 117492259) is 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid.

What is the SMILES notation for 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid?

The canonical SMILES for 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid is CC(F)c1cc2c(cc1-c1cc(C(=O)O)no1)OCCCO2.

What is the InChIKey of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid?

The InChIKey is NTHVOJXHVPVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5/c1-8(16)9-5-13-14(21-4-2-3-20-13)6-10(9)12-7-11(15(18)19)17-22-12/h5-8H,2-4H2,1H3,(H,18,19).

What are the key properties of 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid?

5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 307.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117492259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).