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

C23H19ClFNO3S — CID 23654793

IUPAC1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3ccc(F)c(Cl)c3)CC1)O2
InChIInChI=1S/C23H19ClFNO3S/c24-17-11-14(5-6-18(17)25)12-26-9-7-23(8-10-26)13-30-22-20(28)19(27)15-3-1-2-4-16(15)21(22)29-23/h1-6,11H,7-10,12-13H2
InChIKeyVNQHDZXHUGGAGM-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.71
Rot. Bonds2

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

1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654793) has the molecular formula C23H19ClFNO3S and a molecular weight of 443.93 g/mol. Its IUPAC name is 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654793
Molecular FormulaC23H19ClFNO3S
Molecular Weight443.93 g/mol
Exact Mass443.08
IUPAC Name1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(Cc3ccc(F)c(Cl)c3)CC1)O2
InChIInChI=1S/C23H19ClFNO3S/c24-17-11-14(5-6-18(17)25)12-26-9-7-23(8-10-26)13-30-22-20(28)19(27)15-3-1-2-4-16(15)21(22)29-23/h1-6,11H,7-10,12-13H2
InChIKeyVNQHDZXHUGGAGM-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'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654793) is 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[(3-chloro-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)c(Cl)c3)CC1)O2.
What is the InChIKey of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is VNQHDZXHUGGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3S/c24-17-11-14(5-6-18(17)25)12-26-9-7-23(8-10-26)13-30-22-20(28)19(27)15-3-1-2-4-16(15)21(22)29-23/h1-6,11H,7-10,12-13H2.
What are the key properties of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[(3-chloro-4-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'-[(3-chloro-4-fluorophenyl)methyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).