3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C34H32BrFN5O2PS — CID 4063119

About 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 4063119) has the molecular formula C34H32BrFN5O2PS and a molecular weight of 704.61 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 4063119
• Molecular Formula: C34H32BrFN5O2PS
• Molecular Weight: 704.61 g/mol
• Exact Mass: 703.12
• IUPAC Name: 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CC(C)OC(C)C2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C34H32BrFN5O2PS/c1-21-18-30(24(4)40(21)28-16-14-27(36)15-17-28)31-32-33(41(38-31)29-8-6-5-7-9-29)37-34(25-10-12-26(35)13-11-25)43-44(32,45)39-19-22(2)42-23(3)20-39/h5-18,22-23H,19-20H2,1-4H3
• InChIKey: WARLIDRXRSFIFF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 56.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 4063119) is 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CC(C)OC(C)C2)OC(c2ccc(Br)cc2)=N3)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is WARLIDRXRSFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrFN5O2PS/c1-21-18-30(24(4)40(21)28-16-14-27(36)15-17-28)31-32-33(41(38-31)29-8-6-5-7-9-29)37-34(25-10-12-26(35)13-11-25)43-44(32,45)39-19-22(2)42-23(3)20-39/h5-18,22-23H,19-20H2,1-4H3.

What are the key properties of 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 704.61 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-(2,6-dimethylmorpholin-4-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 4063119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).