(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C23H29FN2O — CID 98137235

IUPAC(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN(C)Cc1ccc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C23H29FN2O/c1-25(2)15-17-3-5-18(6-4-17)16-26-21-11-12-22(26)14-23(27,13-21)19-7-9-20(24)10-8-19/h3-10,21-22,27H,11-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyIKWCRPMLZNRWKY-VXKWHMMOSA-N
MW368.50 g/mol
LogP3.90
Rot. Bonds5

About (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137235) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137235
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN(C)Cc1ccc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C23H29FN2O/c1-25(2)15-17-3-5-18(6-4-17)16-26-21-11-12-22(26)14-23(27,13-21)19-7-9-20(24)10-8-19/h3-10,21-22,27H,11-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyIKWCRPMLZNRWKY-VXKWHMMOSA-N
XLogP3.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92594258
(1S,5S)-3-(4-fluorophenyl)-8-[(2-propylsulfanylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137354
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
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
(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51499291
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
(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504206
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137112

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98137235) is (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CN(C)Cc1ccc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1.
What is the InChIKey of (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is IKWCRPMLZNRWKY-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-25(2)15-17-3-5-18(6-4-17)16-26-21-11-12-22(26)14-23(27,13-21)19-7-9-20(24)10-8-19/h3-10,21-22,27H,11-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 368.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).