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

C23H20FNO3S — CID 23654706

IUPAC1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H20FNO3S/c24-16-7-5-15(6-8-16)13-25-11-9-23(10-12-25)14-29-22-20(27)19(26)17-3-1-2-4-18(17)21(22)28-23/h1-8H,9-14H2
InChIKeyYWQCVSVCCHFXEX-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.06
Rot. Bonds2

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

1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654706) has the molecular formula C23H20FNO3S and a molecular weight of 409.48 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654706
Molecular FormulaC23H20FNO3S
Molecular Weight409.48 g/mol
Exact Mass409.11
IUPAC Name1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H20FNO3S/c24-16-7-5-15(6-8-16)13-25-11-9-23(10-12-25)14-29-22-20(27)19(26)17-3-1-2-4-18(17)21(22)28-23/h1-8H,9-14H2
InChIKeyYWQCVSVCCHFXEX-UHFFFAOYSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654706) is 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is YWQCVSVCCHFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3S/c24-16-7-5-15(6-8-16)13-25-11-9-23(10-12-25)14-29-22-20(27)19(26)17-3-1-2-4-18(17)21(22)28-23/h1-8H,9-14H2.
What are the key properties of 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 409.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).