2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate

C26H27F2N4O4PS — CID 4650227

About 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate

2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 4650227) has the molecular formula C26H27F2N4O4PS and a molecular weight of 560.56 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

Molecular Properties

• Compound Name: 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• PubChem CID: 4650227
• Molecular Formula: C26H27F2N4O4PS
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• SMILES: Cc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CC(C)OC(C)C1)OC(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C26H27F2N4O4PS/c1-16-14-31(15-17(2)35-16)37(38)23-18(3)30-32(12-13-34-26(33)20-6-10-22(28)11-7-20)24(23)29-25(36-37)19-4-8-21(27)9-5-19/h4-11,16-17H,12-15H2,1-3H3
• InChIKey: RFDABCUSXQDFLP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The IUPAC name of 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 4650227) is 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

What is the SMILES notation for 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The canonical SMILES for 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is Cc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CC(C)OC(C)C1)OC(c1ccc(F)cc1)=N2.

What is the InChIKey of 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

The InChIKey is RFDABCUSXQDFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N4O4PS/c1-16-14-31(15-17(2)35-16)37(38)23-18(3)30-32(12-13-34-26(33)20-6-10-22(28)11-7-20)24(23)29-25(36-37)19-4-8-21(27)9-5-19/h4-11,16-17H,12-15H2,1-3H3.

What are the key properties of 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?

2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate has a molecular weight of 560.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,6-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 4650227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).