3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone

C16H20FNO2 — CID 104916531

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1F)N1CCC2CCCCC2C1
InChIInChI=1S/C16H20FNO2/c17-13-6-3-7-14(19)15(13)16(20)18-9-8-11-4-1-2-5-12(11)10-18/h3,6-7,11-12,19H,1-2,4-5,8-10H2
InChIKeyKTIMROPLGBDLPW-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.18
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone (PubChem CID 104916531) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
PubChem CID104916531
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1F)N1CCC2CCCCC2C1
InChIInChI=1S/C16H20FNO2/c17-13-6-3-7-14(19)15(13)16(20)18-9-8-11-4-1-2-5-12(11)10-18/h3,6-7,11-12,19H,1-2,4-5,8-10H2
InChIKeyKTIMROPLGBDLPW-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
(2-fluoro-6-hydroxyphenyl)-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 104920786
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017027
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
N-[(3S)-1-(2-fluoro-6-hydroxybenzoyl)piperidin-3-yl]-2-methylpropanamide
CID 99595335
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone (CID 104916531) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone is O=C(c1c(O)cccc1F)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone?
The InChIKey is KTIMROPLGBDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-13-6-3-7-14(19)15(13)16(20)18-9-8-11-4-1-2-5-12(11)10-18/h3,6-7,11-12,19H,1-2,4-5,8-10H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone has a molecular weight of 277.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone is sourced from PubChem (CID 104916531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).