(4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate

C23H18FNO5S — CID 23654791

IUPAC(4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Oc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H18FNO5S/c24-14-5-7-15(8-6-14)29-22(28)25-11-9-23(10-12-25)13-31-21-19(27)18(26)16-3-1-2-4-17(16)20(21)30-23/h1-8H,9-13H2
InChIKeyJPQDPGFCWCZTHJ-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.06
Rot. Bonds1

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

(4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate (PubChem CID 23654791) has the molecular formula C23H18FNO5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate
PubChem CID23654791
Molecular FormulaC23H18FNO5S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Name(4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Oc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H18FNO5S/c24-14-5-7-15(8-6-14)29-22(28)25-11-9-23(10-12-25)13-31-21-19(27)18(26)16-3-1-2-4-17(16)20(21)30-23/h1-8H,9-13H2
InChIKeyJPQDPGFCWCZTHJ-UHFFFAOYSA-N
XLogP4.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate (CID 23654791) is (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Oc3ccc(F)cc3)CC1)O2.
What is the InChIKey of (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is JPQDPGFCWCZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5S/c24-14-5-7-15(8-6-14)29-22(28)25-11-9-23(10-12-25)13-31-21-19(27)18(26)16-3-1-2-4-17(16)20(21)30-23/h1-8H,9-13H2.
What are the key properties of (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
(4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 23654791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).