3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C25H29FN2O — CID 155397317

IUPAC3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESO=C(CCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O/c26-21-7-5-20(6-8-21)24-22-4-2-1-3-19(22)10-15-28(24)23(29)9-11-25-12-16-27(17-13-25)18-14-25/h1-8,24H,9-18H2/t24-/m0/s1
InChIKeyHZUZWYIOZFFBHF-DEOSSOPVSA-N
MW392.52 g/mol
LogP4.57
Rot. Bonds4

About 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 155397317) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID155397317
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESO=C(CCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O/c26-21-7-5-20(6-8-21)24-22-4-2-1-3-19(22)10-15-28(24)23(29)9-11-25-12-16-27(17-13-25)18-14-25/h1-8,24H,9-18H2/t24-/m0/s1
InChIKeyHZUZWYIOZFFBHF-DEOSSOPVSA-N
XLogP4.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Piperidine Derivative, 5j
CID 24776395
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5m
CID 24776398
Piperidine Derivative, 5n
CID 24776399
Piperidine Derivative, 5o
CID 24776400
Piperidine Derivative, 5p
CID 24776401
Piperidine Derivative, 5q
CID 24776402
Piperidine Derivative, 5r
CID 24776403
Piperidine Derivative, 5s
CID 24776404
Piperidine Derivative, 5t
CID 24776405
Piperidine Derivative, 5u
CID 24776406

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 155397317) is 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is O=C(CCC12CCN(CC1)CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is HZUZWYIOZFFBHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29FN2O/c26-21-7-5-20(6-8-21)24-22-4-2-1-3-19(22)10-15-28(24)23(29)9-11-25-12-16-27(17-13-25)18-14-25/h1-8,24H,9-18H2/t24-/m0/s1.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 392.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 155397317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).