[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C22H23FN2O6S — CID 16521422

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H23FN2O6S/c23-18-8-7-17(14-20(18)32(28,29)24-10-12-30-13-11-24)22(27)31-15-21(26)25-9-3-5-16-4-1-2-6-19(16)25/h1-2,4,6-8,14H,3,5,9-13,15H2
InChIKeyOUOYLFBCJWXILZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.98
Rot. Bonds5

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521422) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521422
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H23FN2O6S/c23-18-8-7-17(14-20(18)32(28,29)24-10-12-30-13-11-24)22(27)31-15-21(26)25-9-3-5-16-4-1-2-6-19(16)25/h1-2,4,6-8,14H,3,5,9-13,15H2
InChIKeyOUOYLFBCJWXILZ-UHFFFAOYSA-N
XLogP1.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16521422) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OUOYLFBCJWXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c23-18-8-7-17(14-20(18)32(28,29)24-10-12-30-13-11-24)22(27)31-15-21(26)25-9-3-5-16-4-1-2-6-19(16)25/h1-2,4,6-8,14H,3,5,9-13,15H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 462.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).