methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

C26H26FN3O4 — CID 71765813

IUPACmethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C26H26FN3O4/c1-15-20(26(32)33-3)21-22(24(31)17-6-4-5-7-18(17)25(21)34-15)23(16-8-9-28-19(27)14-16)30-12-10-29(2)11-13-30/h4-9,14,23,31H,10-13H2,1-3H3
InChIKeyZEVGWZAPXRKSHU-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.26
Rot. Bonds4

About methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 71765813) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID71765813
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Namemethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C26H26FN3O4/c1-15-20(26(32)33-3)21-22(24(31)17-6-4-5-7-18(17)25(21)34-15)23(16-8-9-28-19(27)14-16)30-12-10-29(2)11-13-30/h4-9,14,23,31H,10-13H2,1-3H3
InChIKeyZEVGWZAPXRKSHU-UHFFFAOYSA-N
XLogP4.26
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 71765813) is methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is COC(=O)c1c(C)oc2c1c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12.
What is the InChIKey of methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is ZEVGWZAPXRKSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-15-20(26(32)33-3)21-22(24(31)17-6-4-5-7-18(17)25(21)34-15)23(16-8-9-28-19(27)14-16)30-12-10-29(2)11-13-30/h4-9,14,23,31H,10-13H2,1-3H3.
What are the key properties of methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71765813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).