[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone

C17H21FN2O5S — CID 53164949

IUPAC[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C17H21FN2O5S/c18-12-3-1-4-15(7-12)26(22,23)20-10-13-8-19(9-14(11-20)25-13)17(21)16-5-2-6-24-16/h1,3-4,7,13-14,16H,2,5-6,8-11H2
InChIKeyGSGIRVBIXLWSBX-UHFFFAOYSA-N
MW384.43 g/mol
LogP0.61
Rot. Bonds3

About [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone

[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone (PubChem CID 53164949) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
PubChem CID53164949
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C17H21FN2O5S/c18-12-3-1-4-15(7-12)26(22,23)20-10-13-8-19(9-14(11-20)25-13)17(21)16-5-2-6-24-16/h1,3-4,7,13-14,16H,2,5-6,8-11H2
InChIKeyGSGIRVBIXLWSBX-UHFFFAOYSA-N
XLogP0.61
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Phenylsulfonyl)-4-(tetrahydro-2-furanylcarbonyl)piperazine
CID 2970319
4-[(4-Fluorophenyl)sulfonyl]piperazinyl oxolan-2-yl ketone
CID 17377878
4-[(2,5-Difluorophenyl)sulfonyl]piperazinyl oxolan-2-yl ketone
CID 6471020
1-[7-(3-Fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one
CID 53164944
1-{7-[(3-Fluorophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}-2-methoxy-1-ethanone
CID 53164948
N-[1-(2-Fluorobenzenesulfonyl)piperidin-4-YL]-2-methoxy-N-(oxan-4-YL)acetamide
CID 91906153
N-[1-(3-Fluorobenzenesulfonyl)piperidin-4-YL]-2-methoxy-N-(oxan-4-YL)acetamide
CID 91906159
1-[1-(3-Fluorobenzenesulfonyl)piperidin-4-YL]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
CID 91912899
2-Methyl-1-[7-(phenylsulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]-1-pentanone
CID 53164866
{7-[(3-Methylphenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}(tetrahydro-2-furanyl)methanone
CID 53164908
[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyloxolan-2-yl)methanone
CID 16677537
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2458755

Frequently Asked Questions

What is the IUPAC name of [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone (CID 53164949) is [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2.
What is the InChIKey of [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The InChIKey is GSGIRVBIXLWSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5S/c18-12-3-1-4-15(7-12)26(22,23)20-10-13-8-19(9-14(11-20)25-13)17(21)16-5-2-6-24-16/h1,3-4,7,13-14,16H,2,5-6,8-11H2.
What are the key properties of [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone has a molecular weight of 384.43 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 53164949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).