[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone

C16H20BrNO2 — CID 7012089

IUPAC[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C16H20BrNO2/c17-14-6-4-12(5-7-14)15(19)18-10-9-16(20)8-2-1-3-13(16)11-18/h4-7,13,20H,1-3,8-11H2/t13-,16+/m0/s1
InChIKeyBOLFQHOEPGHKNT-XJKSGUPXSA-N
MW338.25 g/mol
LogP3.22
Rot. Bonds1

About [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone

[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone (PubChem CID 7012089) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
PubChem CID7012089
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C16H20BrNO2/c17-14-6-4-12(5-7-14)15(19)18-10-9-16(20)8-2-1-3-13(16)11-18/h4-7,13,20H,1-3,8-11H2/t13-,16+/m0/s1
InChIKeyBOLFQHOEPGHKNT-XJKSGUPXSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
CID 81107662
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-bromo-2-pyridinyl)methanone
CID 81097012
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
CID 81099676
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
CID 11875760
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-4-fluorophenyl)methanone
CID 81096047
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-5-fluorophenyl)methanone
CID 81095979
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(furan-2-yl)methanone
CID 81097623

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone?
The IUPAC name of [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone (CID 7012089) is [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CC[C@]2(O)CCCC[C@H]2C1.
What is the InChIKey of [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone?
The InChIKey is BOLFQHOEPGHKNT-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-14-6-4-12(5-7-14)15(19)18-10-9-16(20)8-2-1-3-13(16)11-18/h4-7,13,20H,1-3,8-11H2/t13-,16+/m0/s1.
What are the key properties of [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone?
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone has a molecular weight of 338.25 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 7012089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).