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

C20H23FN5OPS — CID 2319690

IUPAC3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCCCCC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H23FN5OPS/c1-15-18-19(26(24-15)14-6-11-22)23-20(16-7-9-17(21)10-8-16)27-28(18,29)25-12-4-2-3-5-13-25/h7-10H,2-6,12-14H2,1H3
InChIKeyXYLYAMBPTDJHAJ-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.16
Rot. Bonds4

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

3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 2319690) has the molecular formula C20H23FN5OPS and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
PubChem CID2319690
Molecular FormulaC20H23FN5OPS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCCCCC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H23FN5OPS/c1-15-18-19(26(24-15)14-6-11-22)23-20(16-7-9-17(21)10-8-16)27-28(18,29)25-12-4-2-3-5-13-25/h7-10H,2-6,12-14H2,1H3
InChIKeyXYLYAMBPTDJHAJ-UHFFFAOYSA-N
XLogP4.16
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 2319690) is 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1CCCCCC1)OC(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The InChIKey is XYLYAMBPTDJHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN5OPS/c1-15-18-19(26(24-15)14-6-11-22)23-20(16-7-9-17(21)10-8-16)27-28(18,29)25-12-4-2-3-5-13-25/h7-10H,2-6,12-14H2,1H3.
What are the key properties of 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 431.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2319690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).