1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid

C19H14FNO5 — CID 46187846

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3c(c2)OCCO3)c2cccc(F)c2c1=O
InChIInChI=1S/C19H14FNO5/c20-13-2-1-3-14-17(13)18(22)12(19(23)24)10-21(14)9-11-4-5-15-16(8-11)26-7-6-25-15/h1-5,8,10H,6-7,9H2,(H,23,24)
InChIKeyGEXINFOASJVLLZ-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.66
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46187846) has the molecular formula C19H14FNO5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46187846
Molecular FormulaC19H14FNO5
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3c(c2)OCCO3)c2cccc(F)c2c1=O
InChIInChI=1S/C19H14FNO5/c20-13-2-1-3-14-17(13)18(22)12(19(23)24)10-21(14)9-11-4-5-15-16(8-11)26-7-6-25-15/h1-5,8,10H,6-7,9H2,(H,23,24)
InChIKeyGEXINFOASJVLLZ-UHFFFAOYSA-N
XLogP2.66
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46187846) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc3c(c2)OCCO3)c2cccc(F)c2c1=O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GEXINFOASJVLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO5/c20-13-2-1-3-14-17(13)18(22)12(19(23)24)10-21(14)9-11-4-5-15-16(8-11)26-7-6-25-15/h1-5,8,10H,6-7,9H2,(H,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46187846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).