(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C25H26FN3O — CID 167583870

IUPAC(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C[C@@H]1CN3CCC1CC3)CC2
InChIInChI=1S/C25H26FN3O/c26-22-5-3-20(4-6-22)25-23-13-17(15-27)1-2-19(23)9-12-29(25)24(30)14-21-16-28-10-7-18(21)8-11-28/h1-6,13,18,21,25H,7-12,14,16H2/t21-,25-/m1/s1
InChIKeyHNMQYMHHEYMQNL-PXDATVDWSA-N
MW403.50 g/mol
LogP3.90
Rot. Bonds3

About (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile

(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 167583870) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID167583870
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C[C@@H]1CN3CCC1CC3)CC2
InChIInChI=1S/C25H26FN3O/c26-22-5-3-20(4-6-22)25-23-13-17(15-27)1-2-19(23)9-12-29(25)24(30)14-21-16-28-10-7-18(21)8-11-28/h1-6,13,18,21,25H,7-12,14,16H2/t21-,25-/m1/s1
InChIKeyHNMQYMHHEYMQNL-PXDATVDWSA-N
XLogP3.90
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile with MolForge

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Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 162108851
1-azabicyclo[3.2.2]nonan-4-ylmethyl (1S)-1-(4-fluorophenyl)-7-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397387
(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155390448
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
(3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 161484220
methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 155741802
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167686591
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-imidazo[1,5-a]pyridin-6-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 160883227
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone
CID 138690020
2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397583
(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 155397502
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 167583870) is (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile is N#Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C[C@@H]1CN3CCC1CC3)CC2.
What is the InChIKey of (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is HNMQYMHHEYMQNL-PXDATVDWSA-N. The full InChI is InChI=1S/C25H26FN3O/c26-22-5-3-20(4-6-22)25-23-13-17(15-27)1-2-19(23)9-12-29(25)24(30)14-21-16-28-10-7-18(21)8-11-28/h1-6,13,18,21,25H,7-12,14,16H2/t21-,25-/m1/s1.
What are the key properties of (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 403.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 167583870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).