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

C25H29FN2O2 — CID 164612495

IUPAC(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)C(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CCN1CC2
InChIInChI=1S/C25H29FN2O2/c1-25(2)23(19-11-14-27(25)15-12-19)30-24(29)28-16-13-17-5-3-4-6-21(17)22(28)18-7-9-20(26)10-8-18/h3-10,19,22-23H,11-16H2,1-2H3/t22-,23?/m0/s1
InChIKeyRYBIBNAWKJCGPW-NQCNTLBGSA-N
MW408.52 g/mol
LogP4.78
Rot. Bonds2

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

(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164612495) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164612495
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)C(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CCN1CC2
InChIInChI=1S/C25H29FN2O2/c1-25(2)23(19-11-14-27(25)15-12-19)30-24(29)28-16-13-17-5-3-4-6-21(17)22(28)18-7-9-20(26)10-8-18/h3-10,19,22-23H,11-16H2,1-2H3/t22-,23?/m0/s1
InChIKeyRYBIBNAWKJCGPW-NQCNTLBGSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Solifenacin
CID 154059
Solifenacin Succinate
CID 216457
(1R,3'R)-Solifenacin
CID 11155732
Agn-PC-00bqth
CID 9885319
(1R,3'S)-Solifenacin
CID 6098192
(1S,3'S)-Solifenacin
CID 11567493
(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
CID 44404147
Benzhydryl-carbamic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 10497101
1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11718570
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate
CID 59591029
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164612495) is (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-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-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1(C)C(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C2CCN1CC2.
What is the InChIKey of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RYBIBNAWKJCGPW-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-25(2)23(19-11-14-27(25)15-12-19)30-24(29)28-16-13-17-5-3-4-6-21(17)22(28)18-7-9-20(26)10-8-18/h3-10,19,22-23H,11-16H2,1-2H3/t22-,23?/m0/s1.
What are the key properties of (2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.78, 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-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164612495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).