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

C26H27F2N4O3PS — CID 2320439

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

2-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 2320439) has the molecular formula C26H27F2N4O3PS and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[1-(azepan-1-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-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
• PubChem CID: 2320439
• Molecular Formula: C26H27F2N4O3PS
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-[1-(azepan-1-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)(N1CCCCCC1)OC(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C26H27F2N4O3PS/c1-18-23-24(32(30-18)16-17-34-26(33)20-8-12-22(28)13-9-20)29-25(19-6-10-21(27)11-7-19)35-36(23,37)31-14-4-2-3-5-15-31/h6-13H,2-5,14-17H2,1H3
• InChIKey: UZQKPNPWORHGGG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-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-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 2320439) is 2-[1-(azepan-1-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-(azepan-1-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-(azepan-1-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)(N1CCCCCC1)OC(c1ccc(F)cc1)=N2.

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

The InChIKey is UZQKPNPWORHGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N4O3PS/c1-18-23-24(32(30-18)16-17-34-26(33)20-8-12-22(28)13-9-20)29-25(19-6-10-21(27)11-7-19)35-36(23,37)31-14-4-2-3-5-15-31/h6-13H,2-5,14-17H2,1H3.

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

2-[1-(azepan-1-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 544.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azepan-1-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 2320439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).