ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

C26H26FN3O4 — CID 71766393

IUPACethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C26H26FN3O4/c1-3-33-26(32)18-15-34-25-17-5-4-6-19(27)20(17)24(31)22(21(18)25)23(16-7-9-28-10-8-16)30-13-11-29(2)12-14-30/h4-10,15,23,31H,3,11-14H2,1-2H3
InChIKeyBHEYHMFWMNYHNI-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.34
Rot. Bonds5

About ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 71766393) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID71766393
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Nameethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C26H26FN3O4/c1-3-33-26(32)18-15-34-25-17-5-4-6-19(27)20(17)24(31)22(21(18)25)23(16-7-9-28-10-8-16)30-13-11-29(2)12-14-30/h4-10,15,23,31H,3,11-14H2,1-2H3
InChIKeyBHEYHMFWMNYHNI-UHFFFAOYSA-N
XLogP4.34
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 71766393) is ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12.
What is the InChIKey of ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is BHEYHMFWMNYHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-3-33-26(32)18-15-34-25-17-5-4-6-19(27)20(17)24(31)22(21(18)25)23(16-7-9-28-10-8-16)30-13-11-29(2)12-14-30/h4-10,15,23,31H,3,11-14H2,1-2H3.
What are the key properties of ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71766393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).