2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H27FN2O2 — CID 155397583

IUPAC2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC[C@@H]1CN2CCC1C2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-21-7-5-18(6-8-21)23-22-4-2-1-3-17(22)10-13-27(23)24(28)29-14-11-20-16-26-12-9-19(20)15-26/h1-8,19-20,23H,9-16H2/t19?,20-,23+/m1/s1
InChIKeySLANGGHMMMGJON-WJJSNJRJSA-N
MW394.49 g/mol
LogP4.25
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397583) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397583
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC[C@@H]1CN2CCC1C2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-21-7-5-18(6-8-21)23-22-4-2-1-3-17(22)10-13-27(23)24(28)29-14-11-20-16-26-12-9-19(20)15-26/h1-8,19-20,23H,9-16H2/t19?,20-,23+/m1/s1
InChIKeySLANGGHMMMGJON-WJJSNJRJSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
piperidin-3-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397420
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525529
[(3S)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397491
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397583) is 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC[C@@H]1CN2CCC1C2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SLANGGHMMMGJON-WJJSNJRJSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-21-7-5-18(6-8-21)23-22-4-2-1-3-17(22)10-13-27(23)24(28)29-14-11-20-16-26-12-9-19(20)15-26/h1-8,19-20,23H,9-16H2/t19?,20-,23+/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).