[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone

C24H27FN2O4 — CID 167111348

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone
SMILESC=C(NCCO)[C@@]1(O)CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C24H27FN2O4/c1-16(26-11-13-28)24(30)14-21(31-15-24)23(29)27-12-10-17-4-2-3-5-20(17)22(27)18-6-8-19(25)9-7-18/h2-9,21-22,26,28,30H,1,10-15H2/t21-,22-,24-/m0/s1
InChIKeyRIYYUOYOBYZLCZ-FIXSFTCYSA-N
MW426.49 g/mol
LogP1.92
Rot. Bonds6

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone (PubChem CID 167111348) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone
PubChem CID167111348
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone
SMILESC=C(NCCO)[C@@]1(O)CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C24H27FN2O4/c1-16(26-11-13-28)24(30)14-21(31-15-24)23(29)27-12-10-17-4-2-3-5-20(17)22(27)18-6-8-19(25)9-7-18/h2-9,21-22,26,28,30H,1,10-15H2/t21-,22-,24-/m0/s1
InChIKeyRIYYUOYOBYZLCZ-FIXSFTCYSA-N
XLogP1.92
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone
CID 170451465
(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
CID 175484973
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402424
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402238
[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170537005
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401972
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
CID 170536958
[(2R,5R)-5-(1-aminoethenyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111330
[(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
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone (CID 167111348) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone is C=C(NCCO)[C@@]1(O)CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone?
The InChIKey is RIYYUOYOBYZLCZ-FIXSFTCYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-16(26-11-13-28)24(30)14-21(31-15-24)23(29)27-12-10-17-4-2-3-5-20(17)22(27)18-6-8-19(25)9-7-18/h2-9,21-22,26,28,30H,1,10-15H2/t21-,22-,24-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone has a molecular weight of 426.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone is sourced from PubChem (CID 167111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).