7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole

C21H17FN6O2S — CID 139580294

About 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole

7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole (PubChem CID 139580294) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole.

Molecular Properties

• Compound Name: 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole
• PubChem CID: 139580294
• Molecular Formula: C21H17FN6O2S
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.11
• IUPAC Name: 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole
• SMILES: COc1cnc2c(-c3nc4cc(F)c5c(c4s3)CC(C)(CN=[N+]=[N-])O5)cc(C)cc2n1
• InChI: InChI=1S/C21H17FN6O2S/c1-10-4-11(17-14(5-10)26-16(29-3)8-24-17)20-27-15-6-13(22)18-12(19(15)31-20)7-21(2,30-18)9-25-28-23/h4-6,8H,7,9H2,1-3H3
• InChIKey: DVUZBFWQLYSEJV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 105.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole?

The IUPAC name of 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole (CID 139580294) is 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole.

What is the SMILES notation for 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole?

The canonical SMILES for 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole is COc1cnc2c(-c3nc4cc(F)c5c(c4s3)CC(C)(CN=[N+]=[N-])O5)cc(C)cc2n1.

What is the InChIKey of 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole?

The InChIKey is DVUZBFWQLYSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c1-10-4-11(17-14(5-10)26-16(29-3)8-24-17)20-27-15-6-13(22)18-12(19(15)31-20)7-21(2,30-18)9-25-28-23/h4-6,8H,7,9H2,1-3H3.

What are the key properties of 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole?

7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole has a molecular weight of 436.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(azidomethyl)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 139580294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).