N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H22BrFN2O4 — CID 70146695

IUPACN-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(CC(Br)c3ccc(C(C)=O)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H22BrFN2O4/c1-13(27)15-3-5-16(6-4-15)20(23)9-17-7-8-18(10-21(17)24)26-12-19(30-22(26)29)11-25-14(2)28/h3-8,10,19-20H,9,11-12H2,1-2H3,(H,25,28)/t19-,20?/m0/s1
InChIKeyMVHJNHDCQQFMCM-XJDOXCRVSA-N
MW477.33 g/mol
LogP4.17
Rot. Bonds7

About N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 70146695) has the molecular formula C22H22BrFN2O4 and a molecular weight of 477.33 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID70146695
Molecular FormulaC22H22BrFN2O4
Molecular Weight477.33 g/mol
Exact Mass476.07
IUPAC NameN-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(CC(Br)c3ccc(C(C)=O)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H22BrFN2O4/c1-13(27)15-3-5-16(6-4-15)20(23)9-17-7-8-18(10-21(17)24)26-12-19(30-22(26)29)11-25-14(2)28/h3-8,10,19-20H,9,11-12H2,1-2H3,(H,25,28)/t19-,20?/m0/s1
InChIKeyMVHJNHDCQQFMCM-XJDOXCRVSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[3-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67692426
N-[[(5S)-3-[4-(azetidin-3-ylamino)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273734
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
N-[[(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methanesulfonamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10392453

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 70146695) is N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(CC(Br)c3ccc(C(C)=O)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MVHJNHDCQQFMCM-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H22BrFN2O4/c1-13(27)15-3-5-16(6-4-15)20(23)9-17-7-8-18(10-21(17)24)26-12-19(30-22(26)29)11-25-14(2)28/h3-8,10,19-20H,9,11-12H2,1-2H3,(H,25,28)/t19-,20?/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 477.33 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-(4-acetylphenyl)-2-bromoethyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 70146695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).