4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one

C25H29F2NO2 — CID 70055338

IUPAC4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CC[C@H]2CC(O)(c3ccc(F)cc3)CC[C@@H]2C1)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO2/c26-22-7-3-18(4-8-22)24(29)2-1-14-28-15-12-19-16-25(30,13-11-20(19)17-28)21-5-9-23(27)10-6-21/h3-10,19-20,30H,1-2,11-17H2/t19-,20+,25?/m0/s1
InChIKeyZPSAMVBETLLNTC-KYWQPSMRSA-N
MW413.51 g/mol
LogP4.94
Rot. Bonds6

About 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one

4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 70055338) has the molecular formula C25H29F2NO2 and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID70055338
Molecular FormulaC25H29F2NO2
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CC[C@H]2CC(O)(c3ccc(F)cc3)CC[C@@H]2C1)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO2/c26-22-7-3-18(4-8-22)24(29)2-1-14-28-15-12-19-16-25(30,13-11-20(19)17-28)21-5-9-23(27)10-6-21/h3-10,19-20,30H,1-2,11-17H2/t19-,20+,25?/m0/s1
InChIKeyZPSAMVBETLLNTC-KYWQPSMRSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol
CID 54512027
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793238
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-[3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one
CID 13091268
1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one
CID 169434504
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one (CID 70055338) is 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CC[C@H]2CC(O)(c3ccc(F)cc3)CC[C@@H]2C1)c1ccc(F)cc1.
What is the InChIKey of 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is ZPSAMVBETLLNTC-KYWQPSMRSA-N. The full InChI is InChI=1S/C25H29F2NO2/c26-22-7-3-18(4-8-22)24(29)2-1-14-28-15-12-19-16-25(30,13-11-20(19)17-28)21-5-9-23(27)10-6-21/h3-10,19-20,30H,1-2,11-17H2/t19-,20+,25?/m0/s1.
What are the key properties of 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one?
4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 413.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 70055338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).