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

C22H26FNO2 — CID 9490010

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2F)o1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H26FNO2/c23-20-8-4-3-7-19(20)21-11-9-18(26-21)10-12-22(25)24-14-13-16-5-1-2-6-17(16)15-24/h3-4,7-9,11,16-17H,1-2,5-6,10,12-15H2/t16-,17+/m0/s1
InChIKeyDAZSWXRFXXRIOQ-DLBZAZTESA-N
MW355.45 g/mol
LogP5.06
Rot. Bonds4

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

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one (PubChem CID 9490010) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one
PubChem CID9490010
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2F)o1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H26FNO2/c23-20-8-4-3-7-19(20)21-11-9-18(26-21)10-12-22(25)24-14-13-16-5-1-2-6-17(16)15-24/h3-4,7-9,11,16-17H,1-2,5-6,10,12-15H2/t16-,17+/m0/s1
InChIKeyDAZSWXRFXXRIOQ-DLBZAZTESA-N
XLogP5.06
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 9108423
1-[3-[5-(2-fluorophenyl)furan-2-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354766
3-[5-(2-fluorophenyl)furan-2-yl]-1-[4-(N-methylanilino)piperidin-1-yl]propan-1-one
CID 56796258
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one;hydrochloride
CID 119646062
N-cyclohexyl-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 9243405
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 95568172
N-cyclopropyl-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 17419085
2-[4-[3-[5-(2-fluorophenyl)furan-2-yl]propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679893
3-[5-(2-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27445409
3-[5-(2-fluorophenyl)furan-2-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38575569
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one (CID 9490010) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one is O=C(CCc1ccc(-c2ccccc2F)o1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one?
The InChIKey is DAZSWXRFXXRIOQ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H26FNO2/c23-20-8-4-3-7-19(20)21-11-9-18(26-21)10-12-22(25)24-14-13-16-5-1-2-6-17(16)15-24/h3-4,7-9,11,16-17H,1-2,5-6,10,12-15H2/t16-,17+/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one has a molecular weight of 355.45 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one is sourced from PubChem (CID 9490010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).