1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H26F2N2O2 — CID 155397360

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C24H26F2N2O2/c25-19-13-18(14-20(26)15-19)22-21-4-2-1-3-17(21)5-9-28(22)23(29)30-16-24-6-10-27(11-7-24)12-8-24/h1-4,13-15,22H,5-12,16H2/t22-/m1/s1
InChIKeyDTPGKAGQRGIXES-JOCHJYFZSA-N
MW412.48 g/mol
LogP4.53
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397360) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397360
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C24H26F2N2O2/c25-19-13-18(14-20(26)15-19)22-21-4-2-1-3-17(21)5-9-28(22)23(29)30-16-24-6-10-27(11-7-24)12-8-24/h1-4,13-15,22H,5-12,16H2/t22-/m1/s1
InChIKeyDTPGKAGQRGIXES-JOCHJYFZSA-N
XLogP4.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397358
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397683
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167673810
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
CID 155741996
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
piperidin-3-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397420
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397360) is 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DTPGKAGQRGIXES-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c25-19-13-18(14-20(26)15-19)22-21-4-2-1-3-17(21)5-9-28(22)23(29)30-16-24-6-10-27(11-7-24)12-8-24/h1-4,13-15,22H,5-12,16H2/t22-/m1/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 4.53, 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-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).