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

C16H20FNO3 — CID 115299183

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H20FNO3/c17-12-4-5-14(19)13(9-12)15(20)18-8-7-16(21)6-2-1-3-11(16)10-18/h4-5,9,11,19,21H,1-3,6-8,10H2
InChIKeyHEQYOWCPHVOQJB-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.30
Rot. Bonds1

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

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone (PubChem CID 115299183) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone
PubChem CID115299183
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H20FNO3/c17-12-4-5-14(19)13(9-12)15(20)18-8-7-16(21)6-2-1-3-11(16)10-18/h4-5,9,11,19,21H,1-3,6-8,10H2
InChIKeyHEQYOWCPHVOQJB-UHFFFAOYSA-N
XLogP2.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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)-(2-bromo-4-fluorophenyl)methanone
CID 81096047
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone
CID 71829035
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone
CID 71709742
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-fluorophenyl)methanone
CID 81099676
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-amino-3-fluorophenyl)methanone
CID 81108766
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2,4-dichlorophenyl)methanone
CID 81100338
N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 86800063
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-bromo-2-sulfanylphenyl)methanone
CID 107032962
(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 71966098
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone (CID 115299183) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone is O=C(c1cc(F)ccc1O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone?
The InChIKey is HEQYOWCPHVOQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-12-4-5-14(19)13(9-12)15(20)18-8-7-16(21)6-2-1-3-11(16)10-18/h4-5,9,11,19,21H,1-3,6-8,10H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone has a molecular weight of 293.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 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)-(5-fluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 115299183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).