1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C25H26FNO3S — CID 143586929

About 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 143586929) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

• Compound Name: 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
• PubChem CID: 143586929
• Molecular Formula: C25H26FNO3S
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.16
• IUPAC Name: 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
• SMILES: CC1CCC=C(CN2CCC3(CC2)CSC2=C(O3)c3ccccc3C(=O)C2=O)C=C1F
• InChI: InChI=1S/C25H26FNO3S/c1-16-5-4-6-17(13-20(16)26)14-27-11-9-25(10-12-27)15-31-24-22(29)21(28)18-7-2-3-8-19(18)23(24)30-25/h2-3,6-8,13,16H,4-5,9-12,14-15H2,1H3
• InChIKey: BVPQEQCBNKNWSG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	4.93
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 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?

The IUPAC name of 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 143586929) is 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

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

The canonical SMILES for 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is CC1CCC=C(CN2CCC3(CC2)CSC2=C(O3)c3ccccc3C(=O)C2=O)C=C1F.

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

The InChIKey is BVPQEQCBNKNWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-16-5-4-6-17(13-20(16)26)14-27-11-9-25(10-12-27)15-31-24-22(29)21(28)18-7-2-3-8-19(18)23(24)30-25/h2-3,6-8,13,16H,4-5,9-12,14-15H2,1H3.

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

1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 439.55 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(6-fluoro-5-methylcyclohepta-1,6-dien-1-yl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 143586929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).