2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

C16H18FNO4 — CID 157265281

IUPAC2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESCC/C(=C\F)COc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIInChI=1S/C16H18FNO4/c1-2-11(8-17)10-22-13-4-3-12-5-6-18(9-15(19)20)16(21)14(12)7-13/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)/b11-8+
InChIKeyQWPXAFCWBLPWSF-DHZHZOJOSA-N
MW307.32 g/mol
LogP2.41
Rot. Bonds6

About 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid

2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (PubChem CID 157265281) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
PubChem CID157265281
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
SMILESCC/C(=C\F)COc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIInChI=1S/C16H18FNO4/c1-2-11(8-17)10-22-13-4-3-12-5-6-18(9-15(19)20)16(21)14(12)7-13/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)/b11-8+
InChIKeyQWPXAFCWBLPWSF-DHZHZOJOSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-Fluorophenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 2151914
7-[3-(Diethylamino)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 141485889
2-Methyl-7-(3-pyrrolidin-1-ylpropoxy)-3,4-dihydroisoquinolin-1-one
CID 141485892
2-Methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 141485893
7-[3-(3-Hydroxypyrrolidin-1-yl)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 141485895
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 142460816
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-benzyloxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613323
ethyl 2-[6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-1-oxo-3,4-dihydro isoquinolin-2-yl]acetate
CID 142613378
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-1-oxo-3,4-dihydro isoquinolin-2-yl]acetate
CID 142613401
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-methoxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613403
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 142613417
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-methoxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613421

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid (CID 157265281) is 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is CC/C(=C\F)COc1ccc2c(c1)C(=O)N(CC(=O)O)CC2.
What is the InChIKey of 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
The InChIKey is QWPXAFCWBLPWSF-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-2-11(8-17)10-22-13-4-3-12-5-6-18(9-15(19)20)16(21)14(12)7-13/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)/b11-8+.
What are the key properties of 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid?
2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid has a molecular weight of 307.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 157265281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).