(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C23H24FNO2 — CID 98137123

IUPAC(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCOc1cccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)c1
InChIInChI=1S/C23H24FNO2/c1-2-11-27-22-8-3-5-17(12-22)16-25-20-9-10-21(25)15-23(26,14-20)18-6-4-7-19(24)13-18/h1,3-8,12-13,20-21,26H,9-11,14-16H2/t20-,21-/m1/s1
InChIKeyMILWZOKYKIACDL-NHCUHLMSSA-N
MW365.45 g/mol
LogP3.85
Rot. Bonds5

About (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137123) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137123
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCOc1cccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)c1
InChIInChI=1S/C23H24FNO2/c1-2-11-27-22-8-3-5-17(12-22)16-25-20-9-10-21(25)15-23(26,14-20)18-6-4-7-19(24)13-18/h1,3-8,12-13,20-21,26H,9-11,14-16H2/t20-,21-/m1/s1
InChIKeyMILWZOKYKIACDL-NHCUHLMSSA-N
XLogP3.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137257
(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 95799578
(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504275
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671518
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961885
8-benzyl-3-(3,4-difluoro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954789

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98137123) is (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is C#CCOc1cccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2cccc(F)c2)C3)c1.
What is the InChIKey of (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MILWZOKYKIACDL-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H24FNO2/c1-2-11-27-22-8-3-5-17(12-22)16-25-20-9-10-21(25)15-23(26,14-20)18-6-4-7-19(24)13-18/h1,3-8,12-13,20-21,26H,9-11,14-16H2/t20-,21-/m1/s1.
What are the key properties of (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 365.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(3-fluorophenyl)-8-[(3-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).