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

C23H19ClFNO3S — CID 46184396

IUPAC1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3c(F)cccc3Cl)CC1)O2
InChIInChI=1S/C23H19ClFNO3S/c24-17-6-3-7-18(25)16(17)12-26-10-8-23(9-11-26)13-30-22-20(28)19(27)14-4-1-2-5-15(14)21(22)29-23/h1-7H,8-13H2
InChIKeyHDCSPRHHLIMSTJ-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.71
Rot. Bonds2

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

1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 46184396) has the molecular formula C23H19ClFNO3S and a molecular weight of 443.93 g/mol. Its IUPAC name is 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID46184396
Molecular FormulaC23H19ClFNO3S
Molecular Weight443.93 g/mol
Exact Mass443.08
IUPAC Name1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3c(F)cccc3Cl)CC1)O2
InChIInChI=1S/C23H19ClFNO3S/c24-17-6-3-7-18(25)16(17)12-26-10-8-23(9-11-26)13-30-22-20(28)19(27)14-4-1-2-5-15(14)21(22)29-23/h1-7H,8-13H2
InChIKeyHDCSPRHHLIMSTJ-UHFFFAOYSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.71
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-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 46184396) is 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3c(F)cccc3Cl)CC1)O2.
What is the InChIKey of 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is HDCSPRHHLIMSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3S/c24-17-6-3-7-18(25)16(17)12-26-10-8-23(9-11-26)13-30-22-20(28)19(27)14-4-1-2-5-15(14)21(22)29-23/h1-7H,8-13H2.
What are the key properties of 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 443.93 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-chloro-6-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 46184396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).