N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H23BrFN5O4 — CID 135326380

IUPACN-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cccc(Br)n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H23BrFN5O4/c1-14(30)25-12-16-13-29(22(32)33-16)15-5-6-19(17(24)11-15)27-7-9-28(10-8-27)21(31)18-3-2-4-20(23)26-18/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,30)
InChIKeyGWSKGPWBZYHROH-UHFFFAOYSA-N
MW520.36 g/mol
LogP2.41
Rot. Bonds5

About N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 135326380) has the molecular formula C22H23BrFN5O4 and a molecular weight of 520.36 g/mol. Its IUPAC name is N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID135326380
Molecular FormulaC22H23BrFN5O4
Molecular Weight520.36 g/mol
Exact Mass519.09
IUPAC NameN-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cccc(Br)n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H23BrFN5O4/c1-14(30)25-12-16-13-29(22(32)33-16)15-5-6-19(17(24)11-15)27-7-9-28(10-8-27)21(31)18-3-2-4-20(23)26-18/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,30)
InChIKeyGWSKGPWBZYHROH-UHFFFAOYSA-N
XLogP2.41
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 135326380) is N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cccc(Br)n4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is GWSKGPWBZYHROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN5O4/c1-14(30)25-12-16-13-29(22(32)33-16)15-5-6-19(17(24)11-15)27-7-9-28(10-8-27)21(31)18-3-2-4-20(23)26-18/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,30).
What are the key properties of N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 520.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 135326380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).