1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H27FN2O2 — CID 164608901

IUPAC1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-21-7-5-19(6-8-21)23-22-4-2-1-3-18(22)11-14-27(23)24(28)29-16-20-15-26-12-9-17(20)10-13-26/h1-8,17,20,23H,9-16H2/t20?,23-/m0/s1
InChIKeyWTNKWVMKZFRFRO-AKRCKQFNSA-N
MW394.49 g/mol
LogP4.25
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164608901) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164608901
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-21-7-5-19(6-8-21)23-22-4-2-1-3-18(22)11-14-27(23)24(28)29-16-20-15-26-12-9-17(20)10-13-26/h1-8,17,20,23H,9-16H2/t20?,23-/m0/s1
InChIKeyWTNKWVMKZFRFRO-AKRCKQFNSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164608901) is 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WTNKWVMKZFRFRO-AKRCKQFNSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-21-7-5-19(6-8-21)23-22-4-2-1-3-18(22)11-14-27(23)24(28)29-16-20-15-26-12-9-17(20)10-13-26/h1-8,17,20,23H,9-16H2/t20?,23-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ylmethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164608901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).