4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

C29H30FN3O5S — CID 59392722

About 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59392722) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 59392722
• Molecular Formula: C29H30FN3O5S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.19
• IUPAC Name: 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• SMILES: COCCOc1ccc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OC
• InChI: InChI=1S/C29H30FN3O5S/c1-36-12-13-38-27-9-8-21(17-28(27)37-2)26-18-31-25-5-3-4-23(29(25)32-26)20-6-7-22(24(30)16-20)19-33-10-14-39(34,35)15-11-33/h3-9,16-18H,10-15,19H2,1-2H3
• InChIKey: SHEFFLURGBYZLS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 59392722) is 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is COCCOc1ccc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OC.

What is the InChIKey of 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is SHEFFLURGBYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-36-12-13-38-27-9-8-21(17-28(27)37-2)26-18-31-25-5-3-4-23(29(25)32-26)20-6-7-22(24(30)16-20)19-33-10-14-39(34,35)15-11-33/h3-9,16-18H,10-15,19H2,1-2H3.

What are the key properties of 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 551.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59392722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).