7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C18H16FNO6S — CID 56798632

IUPAC7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCc3cccc(F)c32)cc2c1OCCO2
InChIInChI=1S/C18H16FNO6S/c19-14-5-1-3-11-4-2-6-20(16(11)14)27(23,24)12-9-13(18(21)22)17-15(10-12)25-7-8-26-17/h1,3,5,9-10H,2,4,6-8H2,(H,21,22)
InChIKeyGVTSQGPKLPNOIH-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.44
Rot. Bonds3

About 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 56798632) has the molecular formula C18H16FNO6S and a molecular weight of 393.39 g/mol. Its IUPAC name is 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID56798632
Molecular FormulaC18H16FNO6S
Molecular Weight393.39 g/mol
Exact Mass393.07
IUPAC Name7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCc3cccc(F)c32)cc2c1OCCO2
InChIInChI=1S/C18H16FNO6S/c19-14-5-1-3-11-4-2-6-20(16(11)14)27(23,24)12-9-13(18(21)22)17-15(10-12)25-7-8-26-17/h1,3,5,9-10H,2,4,6-8H2,(H,21,22)
InChIKeyGVTSQGPKLPNOIH-UHFFFAOYSA-N
XLogP2.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 56798632) is 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCc3cccc(F)c32)cc2c1OCCO2.
What is the InChIKey of 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is GVTSQGPKLPNOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6S/c19-14-5-1-3-11-4-2-6-20(16(11)14)27(23,24)12-9-13(18(21)22)17-15(10-12)25-7-8-26-17/h1,3,5,9-10H,2,4,6-8H2,(H,21,22).
What are the key properties of 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 56798632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).