3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C28H31FN2O2 — CID 167605178

IUPAC3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC#CCOc1ccc2c(c1)CCN(C(=O)CCC13CCN(CC1)CC3)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C28H31FN2O2/c1-2-19-33-24-7-8-25-22(20-24)10-15-31(27(25)21-3-5-23(29)6-4-21)26(32)9-11-28-12-16-30(17-13-28)18-14-28/h1,3-8,20,27H,9-19H2/t27-/m0/s1
InChIKeyWZPNDSNUOTXOHT-MHZLTWQESA-N
MW446.57 g/mol
LogP4.58
Rot. Bonds6

About 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 167605178) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID167605178
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC#CCOc1ccc2c(c1)CCN(C(=O)CCC13CCN(CC1)CC3)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C28H31FN2O2/c1-2-19-33-24-7-8-25-22(20-24)10-15-31(27(25)21-3-5-23(29)6-4-21)26(32)9-11-28-12-16-30(17-13-28)18-14-28/h1,3-8,20,27H,9-19H2/t27-/m0/s1
InChIKeyWZPNDSNUOTXOHT-MHZLTWQESA-N
XLogP4.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

methyl (1R)-2-[3-(1-azabicyclo[2.2.2]octan-4-yl)propanoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 167561302
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397360
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167699770
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397358
ethane;fluorobenzene;formamide;4-(methoxymethyl)-1-azabicyclo[2.2.2]octane;3-prop-2-ynoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 155742074
2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548
[3-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506798
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 93336206
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 167605178) is 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C#CCOc1ccc2c(c1)CCN(C(=O)CCC13CCN(CC1)CC3)[C@H]2c1ccc(F)cc1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is WZPNDSNUOTXOHT-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-2-19-33-24-7-8-25-22(20-24)10-15-31(27(25)21-3-5-23(29)6-4-21)26(32)9-11-28-12-16-30(17-13-28)18-14-28/h1,3-8,20,27H,9-19H2/t27-/m0/s1.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 446.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-6-prop-2-ynoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 167605178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).