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

C21H26FN3O2 — CID 16673785

IUPAC3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOCCc1ncc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)cn1
InChIInChI=1S/C21H26FN3O2/c1-27-8-7-20-23-12-15(13-24-20)14-25-18-5-6-19(25)11-21(26,10-18)16-3-2-4-17(22)9-16/h2-4,9,12-13,18-19,26H,5-8,10-11,14H2,1H3
InChIKeyHPYLKXLIHAWXTE-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.82
Rot. Bonds6

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

3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673785) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673785
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOCCc1ncc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)cn1
InChIInChI=1S/C21H26FN3O2/c1-27-8-7-20-23-12-15(13-24-20)14-25-18-5-6-19(25)11-21(26,10-18)16-3-2-4-17(22)9-16/h2-4,9,12-13,18-19,26H,5-8,10-11,14H2,1H3
InChIKeyHPYLKXLIHAWXTE-UHFFFAOYSA-N
XLogP2.82
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 16673785) is 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is COCCc1ncc(CN2C3CCC2CC(O)(c2cccc(F)c2)C3)cn1.
What is the InChIKey of 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is HPYLKXLIHAWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-27-8-7-20-23-12-15(13-24-20)14-25-18-5-6-19(25)11-21(26,10-18)16-3-2-4-17(22)9-16/h2-4,9,12-13,18-19,26H,5-8,10-11,14H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 371.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-8-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).