4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid

C24H21FN2O6 — CID 71765967

IUPAC4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid
SMILESCOc1ccc2c(c1)c(O)c(C(c1ccnc(F)c1)N1CCOCC1)c1c(C(=O)O)coc12
InChIInChI=1S/C24H21FN2O6/c1-31-14-2-3-15-16(11-14)22(28)20(19-17(24(29)30)12-33-23(15)19)21(27-6-8-32-9-7-27)13-4-5-26-18(25)10-13/h2-5,10-12,21,28H,6-9H2,1H3,(H,29,30)
InChIKeyBAAOXURNRJMUDA-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.95
Rot. Bonds5

About 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid

4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71765967) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71765967
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid
SMILESCOc1ccc2c(c1)c(O)c(C(c1ccnc(F)c1)N1CCOCC1)c1c(C(=O)O)coc12
InChIInChI=1S/C24H21FN2O6/c1-31-14-2-3-15-16(11-14)22(28)20(19-17(24(29)30)12-33-23(15)19)21(27-6-8-32-9-7-27)13-4-5-26-18(25)10-13/h2-5,10-12,21,28H,6-9H2,1H3,(H,29,30)
InChIKeyBAAOXURNRJMUDA-UHFFFAOYSA-N
XLogP3.95
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid (CID 71765967) is 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid is COc1ccc2c(c1)c(O)c(C(c1ccnc(F)c1)N1CCOCC1)c1c(C(=O)O)coc12.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is BAAOXURNRJMUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6/c1-31-14-2-3-15-16(11-14)22(28)20(19-17(24(29)30)12-33-23(15)19)21(27-6-8-32-9-7-27)13-4-5-26-18(25)10-13/h2-5,10-12,21,28H,6-9H2,1H3,(H,29,30).
What are the key properties of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid?
4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71765967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).