1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one

C24H27FN2O4S — CID 171146957

About 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one

1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one (PubChem CID 171146957) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
• PubChem CID: 171146957
• Molecular Formula: C24H27FN2O4S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
• SMILES: O=C1COc2ccccc2CC=CCC2(CCN(S(=O)(=O)c3ccccc3F)CC2)CN1
• InChI: InChI=1S/C24H27FN2O4S/c25-20-9-2-4-11-22(20)32(29,30)27-15-13-24(14-16-27)12-6-5-8-19-7-1-3-10-21(19)31-17-23(28)26-18-24/h1-7,9-11H,8,12-18H2,(H,26,28)
• InChIKey: SNTQIUXINUDMFH-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?

The IUPAC name of 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one (CID 171146957) is 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one.

What is the SMILES notation for 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?

The canonical SMILES for 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one is O=C1COc2ccccc2CC=CCC2(CCN(S(=O)(=O)c3ccccc3F)CC2)CN1.

What is the InChIKey of 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?

The InChIKey is SNTQIUXINUDMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c25-20-9-2-4-11-22(20)32(29,30)27-15-13-24(14-16-27)12-6-5-8-19-7-1-3-10-21(19)31-17-23(28)26-18-24/h1-7,9-11H,8,12-18H2,(H,26,28).

What are the key properties of 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one?

1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one has a molecular weight of 458.56 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one is sourced from PubChem (CID 171146957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).