[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite

C21H34FNO3S — CID 143812395

IUPAC[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite
SMILESCOc1cc2c(cc1OC)CN(CC(CC(C)(C)CCSF)C(C)O)CC2
InChIInChI=1S/C21H34FNO3S/c1-15(24)18(12-21(2,3)7-9-27-22)14-23-8-6-16-10-19(25-4)20(26-5)11-17(16)13-23/h10-11,15,18,24H,6-9,12-14H2,1-5H3
InChIKeyJRWPQWNQVQOODJ-UHFFFAOYSA-N
MW399.57 g/mol
LogP4.48
Rot. Bonds10

About [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite

[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite (PubChem CID 143812395) has the molecular formula C21H34FNO3S and a molecular weight of 399.57 g/mol. Its IUPAC name is [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite.

Molecular Properties

Compound Name[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite
PubChem CID143812395
Molecular FormulaC21H34FNO3S
Molecular Weight399.57 g/mol
Exact Mass399.22
IUPAC Name[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite
SMILESCOc1cc2c(cc1OC)CN(CC(CC(C)(C)CCSF)C(C)O)CC2
InChIInChI=1S/C21H34FNO3S/c1-15(24)18(12-21(2,3)7-9-27-22)14-23-8-6-16-10-19(25-4)20(26-5)11-17(16)13-23/h10-11,15,18,24H,6-9,12-14H2,1-5H3
InChIKeyJRWPQWNQVQOODJ-UHFFFAOYSA-N
XLogP4.48
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol;hydrochloride
CID 16958216
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43199554
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-2-amine
CID 60853318
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811611
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-1-ol
CID 64791802
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one
CID 163507775
1-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 64819613
2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 112796366

Frequently Asked Questions

What is the IUPAC name of [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite?
The IUPAC name of [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite (CID 143812395) is [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite.
What is the SMILES notation for [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite?
The canonical SMILES for [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite is COc1cc2c(cc1OC)CN(CC(CC(C)(C)CCSF)C(C)O)CC2.
What is the InChIKey of [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite?
The InChIKey is JRWPQWNQVQOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FNO3S/c1-15(24)18(12-21(2,3)7-9-27-22)14-23-8-6-16-10-19(25-4)20(26-5)11-17(16)13-23/h10-11,15,18,24H,6-9,12-14H2,1-5H3.
What are the key properties of [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite?
[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite has a molecular weight of 399.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-hydroxy-3,3-dimethylheptyl] thiohypofluorite is sourced from PubChem (CID 143812395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).