1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H24F2N2O2 — CID 164612339

IUPAC1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C23H24F2N2O2/c24-19-7-3-6-18(21(19)25)22-17-5-2-1-4-15(17)10-13-27(22)23(28)29-20-14-26-11-8-16(20)9-12-26/h1-7,16,20,22H,8-14H2/t20?,22-/m1/s1
InChIKeyGOGFYOOTHKGVCY-LWMIZPGFSA-N
MW398.45 g/mol
LogP4.14
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164612339) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164612339
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C23H24F2N2O2/c24-19-7-3-6-18(21(19)25)22-17-5-2-1-4-15(17)10-13-27(22)23(28)29-20-14-26-11-8-16(20)9-12-26/h1-7,16,20,22H,8-14H2/t20?,22-/m1/s1
InChIKeyGOGFYOOTHKGVCY-LWMIZPGFSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.14
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-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164612339) is 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1cccc(F)c1F.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GOGFYOOTHKGVCY-LWMIZPGFSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-19-7-3-6-18(21(19)25)22-17-5-2-1-4-15(17)10-13-27(22)23(28)29-20-14-26-11-8-16(20)9-12-26/h1-7,16,20,22H,8-14H2/t20?,22-/m1/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 4.14, 2 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-yl (1R)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164612339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).