(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone

C16H19BrFNO2 — CID 81099676

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Br)cc1F)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H19BrFNO2/c17-12-4-5-13(14(18)9-12)15(20)19-8-7-16(21)6-2-1-3-11(16)10-19/h4-5,9,11,21H,1-3,6-8,10H2
InChIKeyAIZHRNWTYRCVSE-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.36
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone (PubChem CID 81099676) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
PubChem CID81099676
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Br)cc1F)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H19BrFNO2/c17-12-4-5-13(14(18)9-12)15(20)19-8-7-16(21)6-2-1-3-11(16)10-19/h4-5,9,11,21H,1-3,6-8,10H2
InChIKeyAIZHRNWTYRCVSE-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone with MolForge

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Related Compounds

(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)-(2-bromo-4-fluorophenyl)methanone
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(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-5-fluorophenyl)methanone
CID 81095979
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299183
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2,4-dichlorophenyl)methanone
CID 81100338
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-amino-3-fluorophenyl)methanone
CID 81108766
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(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-amino-3-pyridinyl)methanone
CID 81256985
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-6-fluorophenyl)methanone
CID 81100147
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone (CID 81099676) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone is O=C(c1ccc(Br)cc1F)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone?
The InChIKey is AIZHRNWTYRCVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO2/c17-12-4-5-13(14(18)9-12)15(20)19-8-7-16(21)6-2-1-3-11(16)10-19/h4-5,9,11,21H,1-3,6-8,10H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone has a molecular weight of 356.24 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone is sourced from PubChem (CID 81099676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).