1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H25F3N2O3 — CID 164611575

IUPAC1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)32-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-29(22)23(30)31-21-15-28-12-9-17(21)10-13-28/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1
InChIKeyUZZPZODEPSCRKE-KEKNWZKVSA-N
MW446.47 g/mol
LogP4.76
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164611575) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164611575
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)32-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-29(22)23(30)31-21-15-28-12-9-17(21)10-13-28/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1
InChIKeyUZZPZODEPSCRKE-KEKNWZKVSA-N
XLogP4.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164611575) is 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UZZPZODEPSCRKE-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c25-24(26,27)32-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-29(22)23(30)31-21-15-28-12-9-17(21)10-13-28/h1-8,17,21-22H,9-15H2/t21?,22-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164611575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).