2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one

C22H19NO2 — CID 139688670

IUPAC2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one
SMILESO=C1c2ccccc2-c2ccc(C#CC3(O)CN4CCC3CC4)cc21
InChIInChI=1S/C22H19NO2/c24-21-19-4-2-1-3-17(19)18-6-5-15(13-20(18)21)7-10-22(25)14-23-11-8-16(22)9-12-23/h1-6,13,16,25H,8-9,11-12,14H2
InChIKeyIVJDSMGDJZNAQT-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.71
Rot. Bonds

About 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one

2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one (PubChem CID 139688670) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one.

Molecular Properties

Compound Name2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one
PubChem CID139688670
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one
SMILESO=C1c2ccccc2-c2ccc(C#CC3(O)CN4CCC3CC4)cc21
InChIInChI=1S/C22H19NO2/c24-21-19-4-2-1-3-17(19)18-6-5-15(13-20(18)21)7-10-22(25)14-23-11-8-16(22)9-12-23/h1-6,13,16,25H,8-9,11-12,14H2
InChIKeyIVJDSMGDJZNAQT-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 101348329
3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 67816467
2-(3-sulfanylprop-1-ynyl)fluoren-9-one
CID 169487549
(3S,4R)-1-[3-benzyl-4-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenyl]pyrrolidine-3,4-diol
CID 10112749
2-chloroethyl 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]benzoate
CID 67740469
3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 69293701
N-[(3-cyanophenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
CID 57399914
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide
CID 57403420
(3R,4S)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxy-3-methylpyrrolidin-2-one
CID 59077815
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate
CID 67740442
3-[2-(2-benzyl-7-methylquinolin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 21350273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one?
The IUPAC name of 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one (CID 139688670) is 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one.
What is the SMILES notation for 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one?
The canonical SMILES for 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one is O=C1c2ccccc2-c2ccc(C#CC3(O)CN4CCC3CC4)cc21.
What is the InChIKey of 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one?
The InChIKey is IVJDSMGDJZNAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c24-21-19-4-2-1-3-17(19)18-6-5-15(13-20(18)21)7-10-22(25)14-23-11-8-16(22)9-12-23/h1-6,13,16,25H,8-9,11-12,14H2.
What are the key properties of 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one?
2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one has a molecular weight of 329.40 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one is sourced from PubChem (CID 139688670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).