1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C18H14F3NO5 — CID 141396371

IUPAC1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2cc(F)cc(F)c2CCN1C(=O)O
InChIInChI=1S/C18H14F3NO5/c19-9-1-2-15(27-8-16(23)24)13(5-9)17-12-6-10(20)7-14(21)11(12)3-4-22(17)18(25)26/h1-2,5-7,17H,3-4,8H2,(H,23,24)(H,25,26)
InChIKeyKWYMTFILVQAGEI-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.19
Rot. Bonds4

About 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 141396371) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID141396371
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2cc(F)cc(F)c2CCN1C(=O)O
InChIInChI=1S/C18H14F3NO5/c19-9-1-2-15(27-8-16(23)24)13(5-9)17-12-6-10(20)7-14(21)11(12)3-4-22(17)18(25)26/h1-2,5-7,17H,3-4,8H2,(H,23,24)(H,25,26)
InChIKeyKWYMTFILVQAGEI-UHFFFAOYSA-N
XLogP3.19
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 87091715
2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66654164
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56599074
1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141315170
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653947
2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654578
ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
CID 66654190
2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656224
2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 141396371) is 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)COc1ccc(F)cc1C1c2cc(F)cc(F)c2CCN1C(=O)O.
What is the InChIKey of 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is KWYMTFILVQAGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5/c19-9-1-2-15(27-8-16(23)24)13(5-9)17-12-6-10(20)7-14(21)11(12)3-4-22(17)18(25)26/h1-2,5-7,17H,3-4,8H2,(H,23,24)(H,25,26).
What are the key properties of 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 381.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 141396371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).