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

C21H26FN3OS — CID 98137354

IUPAC(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCSc1ncc(CN2[C@H]3CC[C@H]2CC(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/t18-,19-/m0/s1
InChIKeyZDRURIFMOASTAJ-OALUTQOASA-N
MW387.52 g/mol
LogP4.13
Rot. Bonds6

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

(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137354) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137354
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCSc1ncc(CN2[C@H]3CC[C@H]2CC(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/t18-,19-/m0/s1
InChIKeyZDRURIFMOASTAJ-OALUTQOASA-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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Related Compounds

(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499322
(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
(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504206
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314
3-(2,4-dimethoxypyrimidin-5-yl)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 110215291
8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
8-benzyl-3-(4-hexylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957205
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98137354) is (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCSc1ncc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cn1.
What is the InChIKey of (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZDRURIFMOASTAJ-OALUTQOASA-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/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-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 (1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).