[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone

C22H24ClNO — CID 98309746

IUPAC[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@]2(Cl)CCCC[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24ClNO/c23-22-14-8-7-13-19(22)20(17-9-3-1-4-10-17)24(16-15-22)21(25)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+,22-/m1/s1
InChIKeyNGNPHNWIFLLNLJ-RZUBCFFCSA-N
MW353.89 g/mol
LogP5.44
Rot. Bonds2

About [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone

[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone (PubChem CID 98309746) has the molecular formula C22H24ClNO and a molecular weight of 353.89 g/mol. Its IUPAC name is [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
PubChem CID98309746
Molecular FormulaC22H24ClNO
Molecular Weight353.89 g/mol
Exact Mass353.15
IUPAC Name[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@]2(Cl)CCCC[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C22H24ClNO/c23-22-14-8-7-13-19(22)20(17-9-3-1-4-10-17)24(16-15-22)21(25)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+,22-/m1/s1
InChIKeyNGNPHNWIFLLNLJ-RZUBCFFCSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1S,4aR,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504602
[(1S,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504601
(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,5-dimethoxyphenyl)methanone
CID 4677808
(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
CID 4677807
[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 7215497
[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 6551618
(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 7273353
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 27604389
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 7524360
[(1S,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 7524363
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone (CID 98309746) is [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@]2(Cl)CCCC[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone?
The InChIKey is NGNPHNWIFLLNLJ-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H24ClNO/c23-22-14-8-7-13-19(22)20(17-9-3-1-4-10-17)24(16-15-22)21(25)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+,22-/m1/s1.
What are the key properties of [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone?
[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone has a molecular weight of 353.89 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 98309746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).