[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone

C17H21FN2O5S — CID 99758958

IUPAC[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1C[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H](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/t13-,14+,16-/m1/s1
InChIKeyGSGIRVBIXLWSBX-IJEWVQPXSA-N
MW384.43 g/mol
LogP0.61
Rot. Bonds3

About [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone

[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 99758958) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID99758958
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1C[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H](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/t13-,14+,16-/m1/s1
InChIKeyGSGIRVBIXLWSBX-IJEWVQPXSA-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

[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
CID 171687989
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164983
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164986
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9370296
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone (CID 99758958) is [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1C[C@@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H](C1)O2.
What is the InChIKey of [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is GSGIRVBIXLWSBX-IJEWVQPXSA-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/t13-,14+,16-/m1/s1.
What are the key properties of [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone?
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-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 [(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 99758958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).