methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

C26H26FN3O4 — CID 71766107

IUPACmethyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C26H26FN3O4/c1-15-19(26(32)33-3)21-22(24(31)20-17(25(21)34-15)5-4-6-18(20)27)23(16-7-9-28-10-8-16)30-13-11-29(2)12-14-30/h4-10,23,31H,11-14H2,1-3H3
InChIKeyNKCGLISMNJZHSA-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.26
Rot. Bonds4

About methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 71766107) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID71766107
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Namemethyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12
InChIInChI=1S/C26H26FN3O4/c1-15-19(26(32)33-3)21-22(24(31)20-17(25(21)34-15)5-4-6-18(20)27)23(16-7-9-28-10-8-16)30-13-11-29(2)12-14-30/h4-10,23,31H,11-14H2,1-3H3
InChIKeyNKCGLISMNJZHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 71766107) is methyl 6-fluoro-5-hydroxy-2-methyl-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-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1c(F)cccc12.
What is the InChIKey of methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is NKCGLISMNJZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-15-19(26(32)33-3)21-22(24(31)20-17(25(21)34-15)5-4-6-18(20)27)23(16-7-9-28-10-8-16)30-13-11-29(2)12-14-30/h4-10,23,31H,11-14H2,1-3H3.
What are the key properties of methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
methyl 6-fluoro-5-hydroxy-2-methyl-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 4.26, 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-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71766107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).