2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C22H21FN2O4S — CID 16674923

IUPAC2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1C2CCC1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C22H21FN2O4S/c23-16-7-5-14(6-8-16)15-11-17-9-10-18(12-15)25(17)21(26)13-24-22(27)19-3-1-2-4-20(19)30(24,28)29/h1-8,15,17-18H,9-13H2
InChIKeyFFQCBSBQOGULGE-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.91
Rot. Bonds3

About 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 16674923) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID16674923
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1C2CCC1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C22H21FN2O4S/c23-16-7-5-14(6-8-16)15-11-17-9-10-18(12-15)25(17)21(26)13-24-22(27)19-3-1-2-4-20(19)30(24,28)29/h1-8,15,17-18H,9-13H2
InChIKeyFFQCBSBQOGULGE-UHFFFAOYSA-N
XLogP2.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 16674923) is 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1C2CCC1CC(c1ccc(F)cc1)C2.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is FFQCBSBQOGULGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-16-7-5-14(6-8-16)15-11-17-9-10-18(12-15)25(17)21(26)13-24-22(27)19-3-1-2-4-20(19)30(24,28)29/h1-8,15,17-18H,9-13H2.
What are the key properties of 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 428.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 16674923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).