9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C25H24FNO3S — CID 143586899

About 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 143586899) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

• Compound Name: 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
• PubChem CID: 143586899
• Molecular Formula: C25H24FNO3S
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.15
• IUPAC Name: 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
• SMILES: O=C1C(=O)c2ccc(F)cc2C2=C1SCC1(CCN(CCCc3ccccc3)CC1)O2
• InChI: InChI=1S/C25H24FNO3S/c26-18-8-9-19-20(15-18)23-24(22(29)21(19)28)31-16-25(30-23)10-13-27(14-11-25)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2
• InChIKey: GBXAPUSGILZTHI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?

The IUPAC name of 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 143586899) is 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

What is the SMILES notation for 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?

The canonical SMILES for 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccc(F)cc2C2=C1SCC1(CCN(CCCc3ccccc3)CC1)O2.

What is the InChIKey of 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?

The InChIKey is GBXAPUSGILZTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c26-18-8-9-19-20(15-18)23-24(22(29)21(19)28)31-16-25(30-23)10-13-27(14-11-25)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2.

What are the key properties of 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?

9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 437.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-1'-(3-phenylpropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 143586899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).