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

C27H28FN3O4 — CID 71765810

IUPACethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C27H28FN3O4/c1-4-34-27(33)21-16(2)35-26-19-8-6-5-7-18(19)25(32)23(22(21)26)24(17-9-10-29-20(28)15-17)31-13-11-30(3)12-14-31/h5-10,15,24,32H,4,11-14H2,1-3H3
InChIKeyZDKYJUXVIFDBRC-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.65
Rot. Bonds5

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

ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 71765810) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID71765810
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Nameethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C27H28FN3O4/c1-4-34-27(33)21-16(2)35-26-19-8-6-5-7-18(19)25(32)23(22(21)26)24(17-9-10-29-20(28)15-17)31-13-11-30(3)12-14-31/h5-10,15,24,32H,4,11-14H2,1-3H3
InChIKeyZDKYJUXVIFDBRC-UHFFFAOYSA-N
XLogP4.65
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.65
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 ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 71765810) is ethyl 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 ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is ZDKYJUXVIFDBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-4-34-27(33)21-16(2)35-26-19-8-6-5-7-18(19)25(32)23(22(21)26)24(17-9-10-29-20(28)15-17)31-13-11-30(3)12-14-31/h5-10,15,24,32H,4,11-14H2,1-3H3.
What are the key properties of ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71765810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).