[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone

C25H26FN3O2 — CID 54582249

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H26FN3O2/c26-20-12-6-4-10-18(20)21-16-22(28-27-21)24(30)29-15-14-25(31,17-8-2-1-3-9-17)19-11-5-7-13-23(19)29/h1-4,6,8-10,12,16,19,23,31H,5,7,11,13-15H2,(H,27,28)/t19-,23+,25-/m0/s1
InChIKeyCDGLHYPUOWFNMC-CYSDGLOUSA-N
MW419.50 g/mol
LogP4.51
Rot. Bonds3

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 54582249) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID54582249
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H26FN3O2/c26-20-12-6-4-10-18(20)21-16-22(28-27-21)24(30)29-15-14-25(31,17-8-2-1-3-9-17)19-11-5-7-13-23(19)29/h1-4,6,8-10,12,16,19,23,31H,5,7,11,13-15H2,(H,27,28)/t19-,23+,25-/m0/s1
InChIKeyCDGLHYPUOWFNMC-CYSDGLOUSA-N
XLogP4.51
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 54582249) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is CDGLHYPUOWFNMC-CYSDGLOUSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-20-12-6-4-10-18(20)21-16-22(28-27-21)24(30)29-15-14-25(31,17-8-2-1-3-9-17)19-11-5-7-13-23(19)29/h1-4,6,8-10,12,16,19,23,31H,5,7,11,13-15H2,(H,27,28)/t19-,23+,25-/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 419.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 54582249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).