1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone

C15H19FN2O5S — CID 53164948

IUPAC1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C15H19FN2O5S/c1-22-10-15(19)17-6-12-8-18(9-13(7-17)23-12)24(20,21)14-4-2-3-11(16)5-14/h2-5,12-13H,6-10H2,1H3
InChIKeyKRSFDOVOUVCZIY-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.07
Rot. Bonds4

About 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone

1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone (PubChem CID 53164948) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone
PubChem CID53164948
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C15H19FN2O5S/c1-22-10-15(19)17-6-12-8-18(9-13(7-17)23-12)24(20,21)14-4-2-3-11(16)5-14/h2-5,12-13H,6-10H2,1H3
InChIKeyKRSFDOVOUVCZIY-UHFFFAOYSA-N
XLogP0.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone (CID 53164948) is 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone is COCC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2.
What is the InChIKey of 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone?
The InChIKey is KRSFDOVOUVCZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O5S/c1-22-10-15(19)17-6-12-8-18(9-13(7-17)23-12)24(20,21)14-4-2-3-11(16)5-14/h2-5,12-13H,6-10H2,1H3.
What are the key properties of 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone?
1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone has a molecular weight of 358.39 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methoxyethanone is sourced from PubChem (CID 53164948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).