[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid

C15H19FNO5P — CID 167693932

IUPAC[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CP(=O)(O)O)C2=O
InChIInChI=1S/C15H19FNO5P/c1-2-11(8-16)9-22-13-3-4-14-12(7-13)5-6-17(15(14)18)10-23(19,20)21/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,19,20,21)/b11-8-
InChIKeyDBMZLLXBYOUFJJ-FLIBITNWSA-N
MW343.29 g/mol
LogP2.46
Rot. Bonds6

About [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid

[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid (PubChem CID 167693932) has the molecular formula C15H19FNO5P and a molecular weight of 343.29 g/mol. Its IUPAC name is [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
PubChem CID167693932
Molecular FormulaC15H19FNO5P
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CP(=O)(O)O)C2=O
InChIInChI=1S/C15H19FNO5P/c1-2-11(8-16)9-22-13-3-4-14-12(7-13)5-6-17(15(14)18)10-23(19,20)21/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,19,20,21)/b11-8-
InChIKeyDBMZLLXBYOUFJJ-FLIBITNWSA-N
XLogP2.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 167689752
2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
CID 160534740
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 167693934
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 167672008
N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
CID 167693935
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 159076818
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
CID 167543581
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 157265281

Frequently Asked Questions

What is the IUPAC name of [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid?
The IUPAC name of [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid (CID 167693932) is [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid.
What is the SMILES notation for [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid?
The canonical SMILES for [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid is CC/C(=C/F)COc1ccc2c(c1)CCN(CP(=O)(O)O)C2=O.
What is the InChIKey of [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid?
The InChIKey is DBMZLLXBYOUFJJ-FLIBITNWSA-N. The full InChI is InChI=1S/C15H19FNO5P/c1-2-11(8-16)9-22-13-3-4-14-12(7-13)5-6-17(15(14)18)10-23(19,20)21/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,19,20,21)/b11-8-.
What are the key properties of [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid?
[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid has a molecular weight of 343.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid is sourced from PubChem (CID 167693932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).