[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid

C22H24FN7O5S — CID 146465565

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid (PubChem CID 146465565) has the molecular formula C22H24FN7O5S and a molecular weight of 517.54 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid
• PubChem CID: 146465565
• Molecular Formula: C22H24FN7O5S
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.15
• IUPAC Name: [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid
• SMILES: CNS(=O)(=O)N1CC(N(C(=O)O)c2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1
• InChI: InChI=1S/C22H24FN7O5S/c1-11-15(7-28-21-20(11)26-3-4-35-21)14-5-12-6-17(27-8-16(12)19(24)18(14)23)30(22(31)32)13-9-29(10-13)36(33,34)25-2/h5-8,13,25-26H,3-4,9-10,24H2,1-2H3,(H,31,32)
• InChIKey: TYEMDEPJBLGSQK-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid?

The IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid (CID 146465565) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid.

What is the SMILES notation for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid?

The canonical SMILES for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid is CNS(=O)(=O)N1CC(N(C(=O)O)c2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1.

What is the InChIKey of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid?

The InChIKey is TYEMDEPJBLGSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O5S/c1-11-15(7-28-21-20(11)26-3-4-35-21)14-5-12-6-17(27-8-16(12)19(24)18(14)23)30(22(31)32)13-9-29(10-13)36(33,34)25-2/h5-8,13,25-26H,3-4,9-10,24H2,1-2H3,(H,31,32).

What are the key properties of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid has a molecular weight of 517.54 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[1-(methylsulfamoyl)azetidin-3-yl]carbamic acid is sourced from PubChem (CID 146465565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).