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

C25H24FN3O4 — CID 71766395

IUPACmethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C25H24FN3O4/c1-28-10-12-29(13-11-28)22(15-6-8-27-9-7-15)21-20-17(25(31)32-2)14-33-24(20)16-4-3-5-18(26)19(16)23(21)30/h3-9,14,22,30H,10-13H2,1-2H3
InChIKeyAXHXFPVMMUGWKU-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.95
Rot. Bonds4

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

methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 71766395) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID71766395
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Namemethyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C25H24FN3O4/c1-28-10-12-29(13-11-28)22(15-6-8-27-9-7-15)21-20-17(25(31)32-2)14-33-24(20)16-4-3-5-18(26)19(16)23(21)30/h3-9,14,22,30H,10-13H2,1-2H3
InChIKeyAXHXFPVMMUGWKU-UHFFFAOYSA-N
XLogP3.95
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.95
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 methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 71766395) is methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is COC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12.
What is the InChIKey of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is AXHXFPVMMUGWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-28-10-12-29(13-11-28)22(15-6-8-27-9-7-15)21-20-17(25(31)32-2)14-33-24(20)16-4-3-5-18(26)19(16)23(21)30/h3-9,14,22,30H,10-13H2,1-2H3.
What are the key properties of methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71766395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).