(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one

C20H22FNO3 — CID 163402308

IUPAC(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one
SMILESC[C@H]1CC(=O)CO1.ON1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H14FNO.C5H8O2/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17(15)18;1-4-2-5(6)3-7-4/h1-8,15,18H,9-10H2;4H,2-3H2,1H3/t15-;4-/m00/s1
InChIKeyQZRQPNSSQMUQSI-APOATFQMSA-N
MW343.40 g/mol
LogP3.53
Rot. Bonds1

About (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one

(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one (PubChem CID 163402308) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one
PubChem CID163402308
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one
SMILESC[C@H]1CC(=O)CO1.ON1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H14FNO.C5H8O2/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17(15)18;1-4-2-5(6)3-7-4/h1-8,15,18H,9-10H2;4H,2-3H2,1H3/t15-;4-/m00/s1
InChIKeyQZRQPNSSQMUQSI-APOATFQMSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
[(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]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
CID 170451560
(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 175775421
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
(4aS,7R)-7-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b][1,4]oxazin-3-one
CID 170536883

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one (CID 163402308) is (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one is C[C@H]1CC(=O)CO1.ON1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one?
The InChIKey is QZRQPNSSQMUQSI-APOATFQMSA-N. The full InChI is InChI=1S/C15H14FNO.C5H8O2/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17(15)18;1-4-2-5(6)3-7-4/h1-8,15,18H,9-10H2;4H,2-3H2,1H3/t15-;4-/m00/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one?
(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one has a molecular weight of 343.40 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one is sourced from PubChem (CID 163402308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).