3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H26FN3OS — CID 16673642

IUPAC3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCSc1ncc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)cn1
InChIInChI=1S/C21H26FN3OS/c1-2-9-27-20-23-12-15(13-24-20)14-25-18-7-8-19(25)11-21(26,10-18)16-3-5-17(22)6-4-16/h3-6,12-13,18-19,26H,2,7-11,14H2,1H3
InChIKeyZDRURIFMOASTAJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.13
Rot. Bonds6

About 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673642) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673642
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCSc1ncc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)cn1
InChIInChI=1S/C21H26FN3OS/c1-2-9-27-20-23-12-15(13-24-20)14-25-18-7-8-19(25)11-21(26,10-18)16-3-5-17(22)6-4-16/h3-6,12-13,18-19,26H,2,7-11,14H2,1H3
InChIKeyZDRURIFMOASTAJ-UHFFFAOYSA-N
XLogP4.13
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 16673642) is 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCSc1ncc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZDRURIFMOASTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-2-9-27-20-23-12-15(13-24-20)14-25-18-7-8-19(25)11-21(26,10-18)16-3-5-17(22)6-4-16/h3-6,12-13,18-19,26H,2,7-11,14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 387.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).