N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide

C26H19F2N3O5S — CID 54727998

IUPACN-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
InChIInChI=1S/C26H19F2N3O5S/c1-14(32)29-18-7-8-20-23(11-18)37(35,36)13-21(30-20)24-25(33)19-10-17(28)6-9-22(19)31(26(24)34)12-15-2-4-16(27)5-3-15/h2-11,13,30,33H,12H2,1H3,(H,29,32)
InChIKeyATGJOTLJQUYKHN-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.19
Rot. Bonds4

About N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide

N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide (PubChem CID 54727998) has the molecular formula C26H19F2N3O5S and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide
PubChem CID54727998
Molecular FormulaC26H19F2N3O5S
Molecular Weight523.52 g/mol
Exact Mass523.10
IUPAC NameN-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
InChIInChI=1S/C26H19F2N3O5S/c1-14(32)29-18-7-8-20-23(11-18)37(35,36)13-21(30-20)24-25(33)19-10-17(28)6-9-22(19)31(26(24)34)12-15-2-4-16(27)5-3-15/h2-11,13,30,33H,12H2,1H3,(H,29,32)
InChIKeyATGJOTLJQUYKHN-UHFFFAOYSA-N
XLogP4.19
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide?
The IUPAC name of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide (CID 54727998) is N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide.
What is the SMILES notation for N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide?
The canonical SMILES for N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2.
What is the InChIKey of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide?
The InChIKey is ATGJOTLJQUYKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O5S/c1-14(32)29-18-7-8-20-23(11-18)37(35,36)13-21(30-20)24-25(33)19-10-17(28)6-9-22(19)31(26(24)34)12-15-2-4-16(27)5-3-15/h2-11,13,30,33H,12H2,1H3,(H,29,32).
What are the key properties of N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide?
N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide has a molecular weight of 523.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]acetamide is sourced from PubChem (CID 54727998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).