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

C33H37FN4O5S — CID 59392848

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

4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59392848) has the molecular formula C33H37FN4O5S and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 59392848
• Molecular Formula: C33H37FN4O5S
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.25
• IUPAC Name: 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
• SMILES: COc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H37FN4O5S/c1-41-32-21-25(8-9-31(32)43-15-3-10-37-11-16-42-17-12-37)30-22-35-29-5-2-4-27(33(29)36-30)24-6-7-26(28(34)20-24)23-38-13-18-44(39,40)19-14-38/h2,4-9,20-22H,3,10-19,23H2,1H3
• InChIKey: CXQPIZPVXVLZFQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 94.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 59392848) is 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)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-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is COc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1.

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

The InChIKey is CXQPIZPVXVLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5S/c1-41-32-21-25(8-9-31(32)43-15-3-10-37-11-16-42-17-12-37)30-22-35-29-5-2-4-27(33(29)36-30)24-6-7-26(28(34)20-24)23-38-13-18-44(39,40)19-14-38/h2,4-9,20-22H,3,10-19,23H2,1H3.

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

4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 620.75 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59392848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).