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

C20H22ClNO2 — CID 7215497

IUPAC[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[C@@]2(Cl)CCCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C20H22ClNO2/c21-20-11-5-4-9-16(20)18(15-7-2-1-3-8-15)22(13-12-20)19(23)17-10-6-14-24-17/h1-3,6-8,10,14,16,18H,4-5,9,11-13H2/t16-,18-,20-/m0/s1
InChIKeyZELKVBCDHILATF-QRFRQXIXSA-N
MW343.85 g/mol
LogP5.03
Rot. Bonds2

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

[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone (PubChem CID 7215497) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
PubChem CID7215497
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[C@@]2(Cl)CCCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C20H22ClNO2/c21-20-11-5-4-9-16(20)18(15-7-2-1-3-8-15)22(13-12-20)19(23)17-10-6-14-24-17/h1-3,6-8,10,14,16,18H,4-5,9,11-13H2/t16-,18-,20-/m0/s1
InChIKeyZELKVBCDHILATF-QRFRQXIXSA-N
XLogP5.03
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone with MolForge

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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
[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 98309746
[(1S,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504601
[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 6551618
(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)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 127254176
[(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 6569473
(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 7273353
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 7086828
furan-2-yl-(3-phenylazepan-1-yl)methanone
CID 90608497

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone (CID 7215497) is [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CC[C@@]2(Cl)CCCC[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone?
The InChIKey is ZELKVBCDHILATF-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-20-11-5-4-9-16(20)18(15-7-2-1-3-8-15)22(13-12-20)19(23)17-10-6-14-24-17/h1-3,6-8,10,14,16,18H,4-5,9,11-13H2/t16-,18-,20-/m0/s1.
What are the key properties of [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone?
[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone has a molecular weight of 343.85 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7215497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).