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

C24H17F2N3O4S — CID 54727996

IUPAC3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESNc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
InChIInChI=1S/C24H17F2N3O4S/c25-14-3-1-13(2-4-14)11-29-20-8-5-15(26)9-17(20)23(30)22(24(29)31)19-12-34(32,33)21-10-16(27)6-7-18(21)28-19/h1-10,12,28,30H,11,27H2
InChIKeyGWGKOMCYTQOOLG-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.81
Rot. Bonds3

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

3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (PubChem CID 54727996) has the molecular formula C24H17F2N3O4S and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
PubChem CID54727996
Molecular FormulaC24H17F2N3O4S
Molecular Weight481.48 g/mol
Exact Mass481.09
IUPAC Name3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESNc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
InChIInChI=1S/C24H17F2N3O4S/c25-14-3-1-13(2-4-14)11-29-20-8-5-15(26)9-17(20)23(30)22(24(29)31)19-12-34(32,33)21-10-16(27)6-7-18(21)28-19/h1-10,12,28,30H,11,27H2
InChIKeyGWGKOMCYTQOOLG-UHFFFAOYSA-N
XLogP3.81
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The IUPAC name of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (CID 54727996) is 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.
What is the SMILES notation for 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The canonical SMILES for 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2.
What is the InChIKey of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The InChIKey is GWGKOMCYTQOOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4S/c25-14-3-1-13(2-4-14)11-29-20-8-5-15(26)9-17(20)23(30)22(24(29)31)19-12-34(32,33)21-10-16(27)6-7-18(21)28-19/h1-10,12,28,30H,11,27H2.
What are the key properties of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one has a molecular weight of 481.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is sourced from PubChem (CID 54727996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).