[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone

C21H23FN2O2 — CID 54584191

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H23FN2O2/c22-18-14-23-12-10-16(18)20(25)24-13-11-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)24/h1-3,6-7,10,12,14,17,19,26H,4-5,8-9,11,13H2/t17-,19+,21-/m1/s1
InChIKeyOYJUZWUTANVDTM-SLYNCCJLSA-N
MW354.43 g/mol
LogP3.51
Rot. Bonds2

About [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 54584191) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID54584191
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H23FN2O2/c22-18-14-23-12-10-16(18)20(25)24-13-11-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)24/h1-3,6-7,10,12,14,17,19,26H,4-5,8-9,11,13H2/t17-,19+,21-/m1/s1
InChIKeyOYJUZWUTANVDTM-SLYNCCJLSA-N
XLogP3.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone (CID 54584191) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is OYJUZWUTANVDTM-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-18-14-23-12-10-16(18)20(25)24-13-11-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)24/h1-3,6-7,10,12,14,17,19,26H,4-5,8-9,11,13H2/t17-,19+,21-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 354.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 54584191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).