[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone

C22H24FNO2 — CID 19438912

IUPAC[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC2CC(Oc3ccc(F)cc3)CCC2C1
InChIInChI=1S/C22H24FNO2/c23-19-7-10-20(11-8-19)26-21-9-6-18-15-24(13-12-17(18)14-21)22(25)16-4-2-1-3-5-16/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2
InChIKeyULRJCIQWJWOXBO-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.54
Rot. Bonds3

About [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone

[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 19438912) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID19438912
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC2CC(Oc3ccc(F)cc3)CCC2C1
InChIInChI=1S/C22H24FNO2/c23-19-7-10-20(11-8-19)26-21-9-6-18-15-24(13-12-17(18)14-21)22(25)16-4-2-1-3-5-16/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2
InChIKeyULRJCIQWJWOXBO-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone with MolForge

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Related Compounds

[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
CID 54099582
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 121247394
(3-fluorophenyl)-(3-phenoxypiperidin-1-yl)methanone
CID 110605378
[3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]urea
CID 119133483
cyclopropyl-[4-[4-[(3R)-3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]methanone
CID 42116086
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
[(1S,2S,3R,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124698479
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 19438912) is [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC2CC(Oc3ccc(F)cc3)CCC2C1.
What is the InChIKey of [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is ULRJCIQWJWOXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c23-19-7-10-20(11-8-19)26-21-9-6-18-15-24(13-12-17(18)14-21)22(25)16-4-2-1-3-5-16/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2.
What are the key properties of [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone?
[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 353.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 19438912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).