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

C25H28F2N2O2 — CID 160526780

IUPAC(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)C(OC(=O)N2CCc3ccccc3[C@H]2c2cccc(F)c2F)C2CCN1CC2
InChIInChI=1S/C25H28F2N2O2/c1-25(2)23(17-10-13-28(25)14-11-17)31-24(30)29-15-12-16-6-3-4-7-18(16)22(29)19-8-5-9-20(26)21(19)27/h3-9,17,22-23H,10-15H2,1-2H3/t22-,23?/m0/s1
InChIKeyQUZWETKLEMFPGO-NQCNTLBGSA-N
MW426.51 g/mol
LogP4.92
Rot. Bonds2

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

(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 160526780) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID160526780
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)C(OC(=O)N2CCc3ccccc3[C@H]2c2cccc(F)c2F)C2CCN1CC2
InChIInChI=1S/C25H28F2N2O2/c1-25(2)23(17-10-13-28(25)14-11-17)31-24(30)29-15-12-16-6-3-4-7-18(16)22(29)19-8-5-9-20(26)21(19)27/h3-9,17,22-23H,10-15H2,1-2H3/t22-,23?/m0/s1
InChIKeyQUZWETKLEMFPGO-NQCNTLBGSA-N
XLogP4.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 92767557
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
[(3S)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397491
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 160526780) is (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1(C)C(OC(=O)N2CCc3ccccc3[C@H]2c2cccc(F)c2F)C2CCN1CC2.
What is the InChIKey of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QUZWETKLEMFPGO-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-25(2)23(17-10-13-28(25)14-11-17)31-24(30)29-15-12-16-6-3-4-7-18(16)22(29)19-8-5-9-20(26)21(19)27/h3-9,17,22-23H,10-15H2,1-2H3/t22-,23?/m0/s1.
What are the key properties of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 160526780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).