N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C24H22BrFN3O3+ — CID 175567612

IUPACN-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(-c3cc[n+](Cc4ccc(Br)cc4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H21BrFN3O3/c1-16(30)27-13-21-15-29(24(31)32-21)20-6-7-22(23(26)12-20)18-8-10-28(11-9-18)14-17-2-4-19(25)5-3-17/h2-12,21H,13-15H2,1H3/p+1
InChIKeyLFRPPCGPZWZRJW-UHFFFAOYSA-O
MW499.36 g/mol
LogP4.05
Rot. Bonds6

About N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 175567612) has the molecular formula C24H22BrFN3O3+ and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID175567612
Molecular FormulaC24H22BrFN3O3+
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC NameN-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(-c3cc[n+](Cc4ccc(Br)cc4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H21BrFN3O3/c1-16(30)27-13-21-15-29(24(31)32-21)20-6-7-22(23(26)12-20)18-8-10-28(11-9-18)14-17-2-4-19(25)5-3-17/h2-12,21H,13-15H2,1H3/p+1
InChIKeyLFRPPCGPZWZRJW-UHFFFAOYSA-O
XLogP4.05
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide
CID 175567846
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274293
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056
N-[[(5S)-3-[3-fluoro-4-[4-[[2-fluoroethyl(hydroxy)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11704439
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[(5S)-3-[3-fluoro-4-[4-[[(4-methylpiperazin-1-yl)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403926
N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11647486
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 175567612) is N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(-c3cc[n+](Cc4ccc(Br)cc4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is LFRPPCGPZWZRJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21BrFN3O3/c1-16(30)27-13-21-15-29(24(31)32-21)20-6-7-22(23(26)12-20)18-8-10-28(11-9-18)14-17-2-4-19(25)5-3-17/h2-12,21H,13-15H2,1H3/p+1.
What are the key properties of N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 499.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 175567612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).