pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H17FN2O2 — CID 155390496

IUPACpyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccccn1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O2/c22-17-10-8-16(9-11-17)20-18-6-2-1-5-15(18)12-14-24(20)21(25)26-19-7-3-4-13-23-19/h1-11,13,20H,12,14H2/t20-/m0/s1
InChIKeyXABXXGQOGDRMNK-FQEVSTJZSA-N
MW348.38 g/mol
LogP4.37
Rot. Bonds2

About pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155390496) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155390496
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Namepyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccccn1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O2/c22-17-10-8-16(9-11-17)20-18-6-2-1-5-15(18)12-14-24(20)21(25)26-19-7-3-4-13-23-19/h1-11,13,20H,12,14H2/t20-/m0/s1
InChIKeyXABXXGQOGDRMNK-FQEVSTJZSA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397374
[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525529
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155390496) is pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(Oc1ccccn1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XABXXGQOGDRMNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-17-10-8-16(9-11-17)20-18-6-2-1-5-15(18)12-14-24(20)21(25)26-19-7-3-4-13-23-19/h1-11,13,20H,12,14H2/t20-/m0/s1.
What are the key properties of pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155390496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).