(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C22H26FNO2 — CID 98137257

IUPAC(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C)cc1CN1[C@H]2CC[C@H]1CC(O)(c1cccc(F)c1)C2
InChIInChI=1S/C22H26FNO2/c1-15-6-9-21(26-2)16(10-15)14-24-19-7-8-20(24)13-22(25,12-19)17-4-3-5-18(23)11-17/h3-6,9-11,19-20,25H,7-8,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyFXHMVTKBGRRGOX-PMACEKPBSA-N
MW355.45 g/mol
LogP4.16
Rot. Bonds4

About (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137257) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137257
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C)cc1CN1[C@H]2CC[C@H]1CC(O)(c1cccc(F)c1)C2
InChIInChI=1S/C22H26FNO2/c1-15-6-9-21(26-2)16(10-15)14-24-19-7-8-20(24)13-22(25,12-19)17-4-3-5-18(23)11-17/h3-6,9-11,19-20,25H,7-8,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyFXHMVTKBGRRGOX-PMACEKPBSA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504275
8-benzyl-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961415
3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 80668841
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966276
(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137123
8-benzyl-3-(3,4-difluoro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954789
4-(4-fluorophenyl)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 171667469
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92594258
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-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98137257) is (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(C)cc1CN1[C@H]2CC[C@H]1CC(O)(c1cccc(F)c1)C2.
What is the InChIKey of (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is FXHMVTKBGRRGOX-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-15-6-9-21(26-2)16(10-15)14-24-19-7-8-20(24)13-22(25,12-19)17-4-3-5-18(23)11-17/h3-6,9-11,19-20,25H,7-8,12-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 355.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).