8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline

C14H20FNO3S — CID 138047363

IUPAC8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC(COC)S(=O)(=O)N1CCc2cccc(F)c2C1
InChIInChI=1S/C14H20FNO3S/c1-3-12(10-19-2)20(17,18)16-8-7-11-5-4-6-14(15)13(11)9-16/h4-6,12H,3,7-10H2,1-2H3
InChIKeyNJYRCYQNWCGNHW-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.94
Rot. Bonds5

About 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline

8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 138047363) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID138047363
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC(COC)S(=O)(=O)N1CCc2cccc(F)c2C1
InChIInChI=1S/C14H20FNO3S/c1-3-12(10-19-2)20(17,18)16-8-7-11-5-4-6-14(15)13(11)9-16/h4-6,12H,3,7-10H2,1-2H3
InChIKeyNJYRCYQNWCGNHW-UHFFFAOYSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 138047363) is 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline is CCC(COC)S(=O)(=O)N1CCc2cccc(F)c2C1.
What is the InChIKey of 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is NJYRCYQNWCGNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-3-12(10-19-2)20(17,18)16-8-7-11-5-4-6-14(15)13(11)9-16/h4-6,12H,3,7-10H2,1-2H3.
What are the key properties of 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(1-methoxybutan-2-ylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138047363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).