2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide

C19H25FN2O4 — CID 167693935

IUPAC2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CC(=O)NCCOC)C2=O
InChIInChI=1S/C19H25FN2O4/c1-3-14(11-20)13-26-16-4-5-17-15(10-16)6-8-22(19(17)24)12-18(23)21-7-9-25-2/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,23)/b14-11-
InChIKeyFGDPMRAVQAGYGZ-KAMYIIQDSA-N
MW364.42 g/mol
LogP2.09
Rot. Bonds9

About 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide

2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 167693935) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID167693935
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CC(=O)NCCOC)C2=O
InChIInChI=1S/C19H25FN2O4/c1-3-14(11-20)13-26-16-4-5-17-15(10-16)6-8-22(19(17)24)12-18(23)21-7-9-25-2/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,23)/b14-11-
InChIKeyFGDPMRAVQAGYGZ-KAMYIIQDSA-N
XLogP2.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
CID 167543581
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-propylacetamide;hydrochloride
CID 155724461
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 167693934
[(E)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724438
[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724475
[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
CID 167693932
2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
CID 160534740
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 167672008
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 167689752
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide (CID 167693935) is 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide is CC/C(=C/F)COc1ccc2c(c1)CCN(CC(=O)NCCOC)C2=O.
What is the InChIKey of 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is FGDPMRAVQAGYGZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-3-14(11-20)13-26-16-4-5-17-15(10-16)6-8-22(19(17)24)12-18(23)21-7-9-25-2/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,23)/b14-11-.
What are the key properties of 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide?
2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 364.42 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 167693935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).