3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile

C18H23FN2O2 — CID 146125489

IUPAC3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile
SMILESCCOC1CC(O)C12CCN(Cc1cccc(C#N)c1F)CC2
InChIInChI=1S/C18H23FN2O2/c1-2-23-16-10-15(22)18(16)6-8-21(9-7-18)12-14-5-3-4-13(11-20)17(14)19/h3-5,15-16,22H,2,6-10,12H2,1H3
InChIKeyRHAPMAWTEVVSQW-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.45
Rot. Bonds4

About 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile

3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile (PubChem CID 146125489) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile
PubChem CID146125489
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile
SMILESCCOC1CC(O)C12CCN(Cc1cccc(C#N)c1F)CC2
InChIInChI=1S/C18H23FN2O2/c1-2-23-16-10-15(22)18(16)6-8-21(9-7-18)12-14-5-3-4-13(11-20)17(14)19/h3-5,15-16,22H,2,6-10,12H2,1H3
InChIKeyRHAPMAWTEVVSQW-UHFFFAOYSA-N
XLogP2.45
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 111457115
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
CID 86777838
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70788381
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
3-ethoxy-7-[2-(3-fluorophenyl)-2-hydroxyethyl]-7-azaspiro[3.5]nonan-1-ol
CID 111457198
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324750
2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile
CID 111511017

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile (CID 146125489) is 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile is CCOC1CC(O)C12CCN(Cc1cccc(C#N)c1F)CC2.
What is the InChIKey of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is RHAPMAWTEVVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-2-23-16-10-15(22)18(16)6-8-21(9-7-18)12-14-5-3-4-13(11-20)17(14)19/h3-5,15-16,22H,2,6-10,12H2,1H3.
What are the key properties of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile?
3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 318.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 146125489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).