(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H26FN3O — CID 51499322

IUPAC(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)c1ncc(CN2[C@@H]3CC[C@H]2CC(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/t18-,19+,21?
InChIKeyCDVOXBFGNDDVPJ-PMSBKCLSSA-N
MW355.46 g/mol
LogP3.75
Rot. Bonds4

About (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51499322) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51499322
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)c1ncc(CN2[C@@H]3CC[C@H]2CC(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/t18-,19+,21?
InChIKeyCDVOXBFGNDDVPJ-PMSBKCLSSA-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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Related Compounds

(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137354
(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137235
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966019
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92594258
8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504206
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
3-(2,4-dimethoxypyrimidin-5-yl)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 110215291
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095
(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51499291
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 51499322) is (1R,5S)-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 (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CC(C)c1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cn1.
What is the InChIKey of (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CDVOXBFGNDDVPJ-PMSBKCLSSA-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/t18-,19+,21?.
What are the key properties of (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-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 (1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51499322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).