6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one

C14H14FNO2 — CID 160949552

IUPAC6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one
SMILESCC/C(=C\F)COc1ccc2c(c1)CC=NC2=O
InChIInChI=1S/C14H14FNO2/c1-2-10(8-15)9-18-12-3-4-13-11(7-12)5-6-16-14(13)17/h3-4,6-8H,2,5,9H2,1H3/b10-8+
InChIKeyHXOHLCMJUCGSFD-CSKARUKUSA-N
MW247.27 g/mol
LogP3.10
Rot. Bonds4

About 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one

6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one (PubChem CID 160949552) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one
PubChem CID160949552
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one
SMILESCC/C(=C\F)COc1ccc2c(c1)CC=NC2=O
InChIInChI=1S/C14H14FNO2/c1-2-10(8-15)9-18-12-3-4-13-11(7-12)5-6-16-14(13)17/h3-4,6-8H,2,5,9H2,1H3/b10-8+
InChIKeyHXOHLCMJUCGSFD-CSKARUKUSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
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
[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
CID 167693932
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 167689752
2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
CID 167693935
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 167672008
2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 157265281
2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
CID 167543581
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 146427565

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one?
The IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one (CID 160949552) is 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one.
What is the SMILES notation for 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one?
The canonical SMILES for 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one is CC/C(=C\F)COc1ccc2c(c1)CC=NC2=O.
What is the InChIKey of 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one?
The InChIKey is HXOHLCMJUCGSFD-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-10(8-15)9-18-12-3-4-13-11(7-12)5-6-16-14(13)17/h3-4,6-8H,2,5,9H2,1H3/b10-8+.
What are the key properties of 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one?
6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one has a molecular weight of 247.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-(fluoromethylidene)butoxy]-4H-isoquinolin-1-one is sourced from PubChem (CID 160949552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).