1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one

C23H27FN2O4S — CID 97440740

IUPAC1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
SMILESCC(=O)CN1CC2(CCN(Cc3ccccc3F)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C23H27FN2O4S/c1-18(27)14-26-16-23(17-30-21-8-4-5-9-22(21)31(26,28)29)10-12-25(13-11-23)15-19-6-2-3-7-20(19)24/h2-9H,10-17H2,1H3
InChIKeyGVAQYWWFTNKEKW-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.08
Rot. Bonds4

About 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one

1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one (PubChem CID 97440740) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
PubChem CID97440740
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
SMILESCC(=O)CN1CC2(CCN(Cc3ccccc3F)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C23H27FN2O4S/c1-18(27)14-26-16-23(17-30-21-8-4-5-9-22(21)31(26,28)29)10-12-25(13-11-23)15-19-6-2-3-7-20(19)24/h2-9H,10-17H2,1H3
InChIKeyGVAQYWWFTNKEKW-UHFFFAOYSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one with MolForge

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Related Compounds

1-[1,1-dioxo-2-(2-oxopropyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 155899844
2-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440746
methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid
CID 155857212
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155831877
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
N,N,2-trimethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-carboxamide
CID 97361162
1-[7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methylpropan-1-one
CID 97411931
N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide
CID 155873773
1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155836109

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
The IUPAC name of 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one (CID 97440740) is 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one.
What is the SMILES notation for 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
The canonical SMILES for 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one is CC(=O)CN1CC2(CCN(Cc3ccccc3F)CC2)COc2ccccc2S1(=O)=O.
What is the InChIKey of 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
The InChIKey is GVAQYWWFTNKEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-18(27)14-26-16-23(17-30-21-8-4-5-9-22(21)31(26,28)29)10-12-25(13-11-23)15-19-6-2-3-7-20(19)24/h2-9H,10-17H2,1H3.
What are the key properties of 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one has a molecular weight of 446.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one is sourced from PubChem (CID 97440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).