N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H26Br2FN3O3 — CID 11606808

IUPACN-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(C/C=C/Br)C/C=C/Br)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H26Br2FN3O3/c1-18(32)29-15-22-17-31(25(33)34-22)21-8-9-23(24(28)14-21)20-6-4-19(5-7-20)16-30(12-2-10-26)13-3-11-27/h2-11,14,22H,12-13,15-17H2,1H3,(H,29,32)/b10-2+,11-3+/t22-/m0/s1
InChIKeyNKGOZGAPTAJVOJ-GUJUIYLGSA-N
MW595.31 g/mol
LogP5.57
Rot. Bonds10

About N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11606808) has the molecular formula C25H26Br2FN3O3 and a molecular weight of 595.31 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11606808
Molecular FormulaC25H26Br2FN3O3
Molecular Weight595.31 g/mol
Exact Mass593.03
IUPAC NameN-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(C/C=C/Br)C/C=C/Br)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H26Br2FN3O3/c1-18(32)29-15-22-17-31(25(33)34-22)21-8-9-23(24(28)14-21)20-6-4-19(5-7-20)16-30(12-2-10-26)13-3-11-27/h2-11,14,22H,12-13,15-17H2,1H3,(H,29,32)/b10-2+,11-3+/t22-/m0/s1
InChIKeyNKGOZGAPTAJVOJ-GUJUIYLGSA-N
XLogP5.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.31
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-methylamino]acetamide
CID 11407714
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-[4-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082341
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056
N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403845
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
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
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[(5S)-3-[4-[4-[[1,2-dihydropyridin-4-ylmethyl(methyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143006844
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11606808) is N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(C/C=C/Br)C/C=C/Br)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is NKGOZGAPTAJVOJ-GUJUIYLGSA-N. The full InChI is InChI=1S/C25H26Br2FN3O3/c1-18(32)29-15-22-17-31(25(33)34-22)21-8-9-23(24(28)14-21)20-6-4-19(5-7-20)16-30(12-2-10-26)13-3-11-27/h2-11,14,22H,12-13,15-17H2,1H3,(H,29,32)/b10-2+,11-3+/t22-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 595.31 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[[bis[(E)-3-bromoprop-2-enyl]amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11606808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).