3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one

C18H24FNO — CID 62619210

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
SMILESO=C(CCN1CCC2CCCCC2C1)c1ccccc1F
InChIInChI=1S/C18H24FNO/c19-17-8-4-3-7-16(17)18(21)10-12-20-11-9-14-5-1-2-6-15(14)13-20/h3-4,7-8,14-15H,1-2,5-6,9-13H2
InChIKeyQKLWKGKDHMLARE-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.91
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one (PubChem CID 62619210) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
PubChem CID62619210
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
SMILESO=C(CCN1CCC2CCCCC2C1)c1ccccc1F
InChIInChI=1S/C18H24FNO/c19-17-8-4-3-7-16(17)18(21)10-12-20-11-9-14-5-1-2-6-15(14)13-20/h3-4,7-8,14-15H,1-2,5-6,9-13H2
InChIKeyQKLWKGKDHMLARE-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one with MolForge

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Related Compounds

1-(2-fluorophenyl)-3-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62941183
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793238
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 65324258
3-(4-cyclopropylpiperazin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 62645116
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)propan-1-one
CID 62643032
1-(2-fluorophenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 62619011
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
CID 63482998
[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone
CID 124808474
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
1-(2,3-difluorophenyl)-3-(3-hydroxypiperidin-1-yl)propan-1-one
CID 114059458
1-(2-fluorophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 62618678
1-(2-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 62025530

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one (CID 62619210) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one is O=C(CCN1CCC2CCCCC2C1)c1ccccc1F.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one?
The InChIKey is QKLWKGKDHMLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO/c19-17-8-4-3-7-16(17)18(21)10-12-20-11-9-14-5-1-2-6-15(14)13-20/h3-4,7-8,14-15H,1-2,5-6,9-13H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one has a molecular weight of 289.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 62619210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).