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

C23H19FN2O5 — CID 71766109

IUPAC4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1c(C(c1ccnc(F)c1)N1CCOCC1)c(O)c1ccccc12
InChIInChI=1S/C23H19FN2O5/c24-17-11-13(5-6-25-17)20(26-7-9-30-10-8-26)19-18-16(23(28)29)12-31-22(18)15-4-2-1-3-14(15)21(19)27/h1-6,11-12,20,27H,7-10H2,(H,28,29)
InChIKeyRQEPPZIZWNNIBO-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.95
Rot. Bonds4

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

4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71766109) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71766109
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Name4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1c(C(c1ccnc(F)c1)N1CCOCC1)c(O)c1ccccc12
InChIInChI=1S/C23H19FN2O5/c24-17-11-13(5-6-25-17)20(26-7-9-30-10-8-26)19-18-16(23(28)29)12-31-22(18)15-4-2-1-3-14(15)21(19)27/h1-6,11-12,20,27H,7-10H2,(H,28,29)
InChIKeyRQEPPZIZWNNIBO-UHFFFAOYSA-N
XLogP3.95
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid (CID 71766109) is 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid is O=C(O)c1coc2c1c(C(c1ccnc(F)c1)N1CCOCC1)c(O)c1ccccc12.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is RQEPPZIZWNNIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c24-17-11-13(5-6-25-17)20(26-7-9-30-10-8-26)19-18-16(23(28)29)12-31-22(18)15-4-2-1-3-14(15)21(19)27/h1-6,11-12,20,27H,7-10H2,(H,28,29).
What are the key properties of 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 422.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71766109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).