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

C24H19ClFNO4S — CID 23654792

IUPAC1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Cc3c(F)cccc3Cl)CC1)O2
InChIInChI=1S/C24H19ClFNO4S/c25-17-6-3-7-18(26)16(17)12-19(28)27-10-8-24(9-11-27)13-32-23-21(30)20(29)14-4-1-2-5-15(14)22(23)31-24/h1-7H,8-13H2
InChIKeyFOXWVGVISPERGB-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.28
Rot. Bonds2

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

1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654792) has the molecular formula C24H19ClFNO4S and a molecular weight of 471.94 g/mol. Its IUPAC name is 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654792
Molecular FormulaC24H19ClFNO4S
Molecular Weight471.94 g/mol
Exact Mass471.07
IUPAC Name1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Cc3c(F)cccc3Cl)CC1)O2
InChIInChI=1S/C24H19ClFNO4S/c25-17-6-3-7-18(26)16(17)12-19(28)27-10-8-24(9-11-27)13-32-23-21(30)20(29)14-4-1-2-5-15(14)22(23)31-24/h1-7H,8-13H2
InChIKeyFOXWVGVISPERGB-UHFFFAOYSA-N
XLogP4.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.28
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'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654792) is 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Cc3c(F)cccc3Cl)CC1)O2.
What is the InChIKey of 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is FOXWVGVISPERGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO4S/c25-17-6-3-7-18(26)16(17)12-19(28)27-10-8-24(9-11-27)13-32-23-21(30)20(29)14-4-1-2-5-15(14)22(23)31-24/h1-7H,8-13H2.
What are the key properties of 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 471.94 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).