6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one

C24H15F3N2O4S — CID 54727993

IUPAC6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3cc(F)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H15F3N2O4S/c25-14-3-1-13(2-4-14)11-29-20-8-6-15(26)9-17(20)23(30)22(24(29)31)19-12-34(32,33)21-10-16(27)5-7-18(21)28-19/h1-10,12,28,30H,11H2
InChIKeyWZBXNCQINIKSCF-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.37
Rot. Bonds3

About 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one

6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (PubChem CID 54727993) has the molecular formula C24H15F3N2O4S and a molecular weight of 484.46 g/mol. Its IUPAC name is 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
PubChem CID54727993
Molecular FormulaC24H15F3N2O4S
Molecular Weight484.46 g/mol
Exact Mass484.07
IUPAC Name6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3cc(F)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H15F3N2O4S/c25-14-3-1-13(2-4-14)11-29-20-8-6-15(26)9-17(20)23(30)22(24(29)31)19-12-34(32,33)21-10-16(27)5-7-18(21)28-19/h1-10,12,28,30H,11H2
InChIKeyWZBXNCQINIKSCF-UHFFFAOYSA-N
XLogP4.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone
CID 135435181
N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
CID 54707374
4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide
CID 54676664
4-hydroxy-1-methyl-2-oxo-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide
CID 54676685
2-hydroxy-1-(2-methylpropyl)-4-oxo-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
CID 54676686
4-hydroxy-2-oxo-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide
CID 54695988
N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]methanesulfonamide
CID 54727991
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]methanesulfonamide
CID 54727992
6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)quinolin-2-one
CID 54727995
3-(7-amino-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54727996
N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]acetamide
CID 54727998
3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1lambda6,4-benzothiazine
CID 54727999

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The IUPAC name of 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (CID 54727993) is 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.
What is the SMILES notation for 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The canonical SMILES for 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is O=c1c(C2=CS(=O)(=O)c3cc(F)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The InChIKey is WZBXNCQINIKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O4S/c25-14-3-1-13(2-4-14)11-29-20-8-6-15(26)9-17(20)23(30)22(24(29)31)19-12-34(32,33)21-10-16(27)5-7-18(21)28-19/h1-10,12,28,30H,11H2.
What are the key properties of 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one has a molecular weight of 484.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(7-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is sourced from PubChem (CID 54727993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).