2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone

C15H18FNO2 — CID 70921078

IUPAC2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
SMILESO=C(CF)N1CCc2c(ccc3c2CCC[C@@H]3O)C1
InChIInChI=1S/C15H18FNO2/c16-8-15(19)17-7-6-11-10(9-17)4-5-13-12(11)2-1-3-14(13)18/h4-5,14,18H,1-3,6-9H2/t14-/m0/s1
InChIKeyRWYZCNCWUAPGAX-AWEZNQCLSA-N
MW263.31 g/mol
LogP1.91
Rot. Bonds1

About 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone

2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone (PubChem CID 70921078) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
PubChem CID70921078
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
SMILESO=C(CF)N1CCc2c(ccc3c2CCC[C@@H]3O)C1
InChIInChI=1S/C15H18FNO2/c16-8-15(19)17-7-6-11-10(9-17)4-5-13-12(11)2-1-3-14(13)18/h4-5,14,18H,1-3,6-9H2/t14-/m0/s1
InChIKeyRWYZCNCWUAPGAX-AWEZNQCLSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
The IUPAC name of 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone (CID 70921078) is 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
The canonical SMILES for 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone is O=C(CF)N1CCc2c(ccc3c2CCC[C@@H]3O)C1.
What is the InChIKey of 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
The InChIKey is RWYZCNCWUAPGAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-8-15(19)17-7-6-11-10(9-17)4-5-13-12(11)2-1-3-14(13)18/h4-5,14,18H,1-3,6-9H2/t14-/m0/s1.
What are the key properties of 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone has a molecular weight of 263.31 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 70921078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).