(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone

C25H27FN2O2 — CID 175722692

IUPAC(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
SMILESCO/C(C(=O)N1CCc2ccccc2C1c1ccc(F)cc1)=C1/CN2CCC1CC2
InChIInChI=1S/C25H27FN2O2/c1-30-24(22-16-27-13-10-18(22)11-14-27)25(29)28-15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(26)9-7-19/h2-9,18,23H,10-16H2,1H3/b24-22-
InChIKeyFSVYUXUEDIYPFX-GYHWCHFESA-N
MW406.50 g/mol
LogP3.93
Rot. Bonds3

About (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone

(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone (PubChem CID 175722692) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
PubChem CID175722692
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
SMILESCO/C(C(=O)N1CCc2ccccc2C1c1ccc(F)cc1)=C1/CN2CCC1CC2
InChIInChI=1S/C25H27FN2O2/c1-30-24(22-16-27-13-10-18(22)11-14-27)25(29)28-15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(26)9-7-19/h2-9,18,23H,10-16H2,1H3/b24-22-
InChIKeyFSVYUXUEDIYPFX-GYHWCHFESA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
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]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 167698452
(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
(1R)-N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769413
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
The IUPAC name of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone (CID 175722692) is (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone.
What is the SMILES notation for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
The canonical SMILES for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone is CO/C(C(=O)N1CCc2ccccc2C1c1ccc(F)cc1)=C1/CN2CCC1CC2.
What is the InChIKey of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
The InChIKey is FSVYUXUEDIYPFX-GYHWCHFESA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-30-24(22-16-27-13-10-18(22)11-14-27)25(29)28-15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(26)9-7-19/h2-9,18,23H,10-16H2,1H3/b24-22-.
What are the key properties of (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone has a molecular weight of 406.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 175722692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).