5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile

C25H26FN3O4 — CID 57331537

IUPAC5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESCOc1cc(CC(=O)N2CCN(CCc3ccc4c(c3C)COC4=O)CC2)c(F)cc1C#N
InChIInChI=1S/C25H26FN3O4/c1-16-17(3-4-20-21(16)15-33-25(20)31)5-6-28-7-9-29(10-8-28)24(30)13-18-12-23(32-2)19(14-27)11-22(18)26/h3-4,11-12H,5-10,13,15H2,1-2H3
InChIKeyOXSDIZZXQNBJOJ-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.61
Rot. Bonds6

About 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile

5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 57331537) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID57331537
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESCOc1cc(CC(=O)N2CCN(CCc3ccc4c(c3C)COC4=O)CC2)c(F)cc1C#N
InChIInChI=1S/C25H26FN3O4/c1-16-17(3-4-20-21(16)15-33-25(20)31)5-6-28-7-9-29(10-8-28)24(30)13-18-12-23(32-2)19(14-27)11-22(18)26/h3-4,11-12H,5-10,13,15H2,1-2H3
InChIKeyOXSDIZZXQNBJOJ-UHFFFAOYSA-N
XLogP2.61
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile (CID 57331537) is 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile is COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3C)COC4=O)CC2)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is OXSDIZZXQNBJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16-17(3-4-20-21(16)15-33-25(20)31)5-6-28-7-9-29(10-8-28)24(30)13-18-12-23(32-2)19(14-27)11-22(18)26/h3-4,11-12H,5-10,13,15H2,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 451.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 57331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).