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

C21H26FN3O — CID 16673716

IUPAC3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)c1ncc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)cn1
InChIInChI=1S/C21H26FN3O/c1-14(2)20-23-11-15(12-24-20)13-25-18-7-8-19(25)10-21(26,9-18)16-3-5-17(22)6-4-16/h3-6,11-12,14,18-19,26H,7-10,13H2,1-2H3
InChIKeyCDVOXBFGNDDVPJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.75
Rot. Bonds4

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

3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673716) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673716
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)c1ncc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)cn1
InChIInChI=1S/C21H26FN3O/c1-14(2)20-23-11-15(12-24-20)13-25-18-7-8-19(25)10-21(26,9-18)16-3-5-17(22)6-4-16/h3-6,11-12,14,18-19,26H,7-10,13H2,1-2H3
InChIKeyCDVOXBFGNDDVPJ-UHFFFAOYSA-N
XLogP3.75
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 16673716) is 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CC(C)c1ncc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CDVOXBFGNDDVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-14(2)20-23-11-15(12-24-20)13-25-18-7-8-19(25)10-21(26,9-18)16-3-5-17(22)6-4-16/h3-6,11-12,14,18-19,26H,7-10,13H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 355.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).