4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

C16H15FN2O6 — CID 22250175

IUPAC4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESCOc1cc2ccnc(OC3CC(C(=O)O)N(C(=O)O)C3)c2cc1F
InChIInChI=1S/C16H15FN2O6/c1-24-13-4-8-2-3-18-14(10(8)6-11(13)17)25-9-5-12(15(20)21)19(7-9)16(22)23/h2-4,6,9,12H,5,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyWVAZSFMIUODDCC-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.97
Rot. Bonds4

About 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 22250175) has the molecular formula C16H15FN2O6 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID22250175
Molecular FormulaC16H15FN2O6
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESCOc1cc2ccnc(OC3CC(C(=O)O)N(C(=O)O)C3)c2cc1F
InChIInChI=1S/C16H15FN2O6/c1-24-13-4-8-2-3-18-14(10(8)6-11(13)17)25-9-5-12(15(20)21)19(7-9)16(22)23/h2-4,6,9,12H,5,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyWVAZSFMIUODDCC-UHFFFAOYSA-N
XLogP1.97
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (CID 22250175) is 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is COc1cc2ccnc(OC3CC(C(=O)O)N(C(=O)O)C3)c2cc1F.
What is the InChIKey of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is WVAZSFMIUODDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O6/c1-24-13-4-8-2-3-18-14(10(8)6-11(13)17)25-9-5-12(15(20)21)19(7-9)16(22)23/h2-4,6,9,12H,5,7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 350.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 22250175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).