2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol

C24H29FN4O2 — CID 175082266

IUPAC2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
SMILESC[N+]1([O-])CCN(N=Cc2cc(/C=C/c3ccc(N4CCCC4)cc3)cc(F)c2O)CC1
InChIInChI=1S/C24H29FN4O2/c1-29(31)14-12-28(13-15-29)26-18-21-16-20(17-23(25)24(21)30)5-4-19-6-8-22(9-7-19)27-10-2-3-11-27/h4-9,16-18,30H,2-3,10-15H2,1H3/b5-4+,26-18?
InChIKeyVCKAZVUVNLRNFW-ZCVNEZMMSA-N
MW424.52 g/mol
LogP3.90
Rot. Bonds5

About 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol

2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol (PubChem CID 175082266) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
PubChem CID175082266
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
SMILESC[N+]1([O-])CCN(N=Cc2cc(/C=C/c3ccc(N4CCCC4)cc3)cc(F)c2O)CC1
InChIInChI=1S/C24H29FN4O2/c1-29(31)14-12-28(13-15-29)26-18-21-16-20(17-23(25)24(21)30)5-4-19-6-8-22(9-7-19)27-10-2-3-11-27/h4-9,16-18,30H,2-3,10-15H2,1H3/b5-4+,26-18?
InChIKeyVCKAZVUVNLRNFW-ZCVNEZMMSA-N
XLogP3.90
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The IUPAC name of 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol (CID 175082266) is 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol.
What is the SMILES notation for 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The canonical SMILES for 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol is C[N+]1([O-])CCN(N=Cc2cc(/C=C/c3ccc(N4CCCC4)cc3)cc(F)c2O)CC1.
What is the InChIKey of 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The InChIKey is VCKAZVUVNLRNFW-ZCVNEZMMSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-29(31)14-12-28(13-15-29)26-18-21-16-20(17-23(25)24(21)30)5-4-19-6-8-22(9-7-19)27-10-2-3-11-27/h4-9,16-18,30H,2-3,10-15H2,1H3/b5-4+,26-18?.
What are the key properties of 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol has a molecular weight of 424.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol is sourced from PubChem (CID 175082266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).