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

C18H25FN2O4S — CID 53164944

IUPAC1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C18H25FN2O4S/c1-18(2,3)8-17(22)20-9-14-11-21(12-15(10-20)25-14)26(23,24)16-6-4-5-13(19)7-16/h4-7,14-15H,8-12H2,1-3H3
InChIKeyVPVPWFIDCACUON-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.86
Rot. Bonds3

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

1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 53164944) has the molecular formula C18H25FN2O4S and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one
PubChem CID53164944
Molecular FormulaC18H25FN2O4S
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C18H25FN2O4S/c1-18(2,3)8-17(22)20-9-14-11-21(12-15(10-20)25-14)26(23,24)16-6-4-5-13(19)7-16/h4-7,14-15H,8-12H2,1-3H3
InChIKeyVPVPWFIDCACUON-UHFFFAOYSA-N
XLogP1.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one (CID 53164944) is 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=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]-3,3-dimethylbutan-1-one?
The InChIKey is VPVPWFIDCACUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4S/c1-18(2,3)8-17(22)20-9-14-11-21(12-15(10-20)25-14)26(23,24)16-6-4-5-13(19)7-16/h4-7,14-15H,8-12H2,1-3H3.
What are the key properties of 1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one?
1-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 384.47 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 53164944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).