[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H20FNO2 — CID 163401898

IUPAC[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@@H]1CC=CCO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO2/c22-17-10-8-16(9-11-17)20-18-6-2-1-5-15(18)12-13-23(20)21(24)19-7-3-4-14-25-19/h1-6,8-11,19-20H,7,12-14H2/t19-,20-/m0/s1
InChIKeyUBFQDODVTZTVCT-PMACEKPBSA-N
MW337.39 g/mol
LogP3.64
Rot. Bonds2

About [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 163401898) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID163401898
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@@H]1CC=CCO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO2/c22-17-10-8-16(9-11-17)20-18-6-2-1-5-15(18)12-13-23(20)21(24)19-7-3-4-14-25-19/h1-6,8-11,19-20H,7,12-14H2/t19-,20-/m0/s1
InChIKeyUBFQDODVTZTVCT-PMACEKPBSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(3aS,6R,7aS)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401808
[(2R,5R)-5-(1-aminoethenyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111330
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 163401898) is [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C([C@@H]1CC=CCO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UBFQDODVTZTVCT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-17-10-8-16(9-11-17)20-18-6-2-1-5-15(18)12-13-23(20)21(24)19-7-3-4-14-25-19/h1-6,8-11,19-20H,7,12-14H2/t19-,20-/m0/s1.
What are the key properties of [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 337.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 163401898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).