1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione

C22H21BrFNO4 — CID 171779044

IUPAC1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C22H21BrFNO4/c23-17-11-16(12-18(24)13-17)20(26)8-4-5-9-21(27)25-19(14-29-22(25)28)10-15-6-2-1-3-7-15/h1-3,6-7,11-13,19H,4-5,8-10,14H2/t19-/m1/s1
InChIKeyQISSNRNNQBMOJH-LJQANCHMSA-N
MW462.32 g/mol
LogP4.92
Rot. Bonds8

About 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione

1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione (PubChem CID 171779044) has the molecular formula C22H21BrFNO4 and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione.

Molecular Properties

Compound Name1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
PubChem CID171779044
Molecular FormulaC22H21BrFNO4
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC Name1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C22H21BrFNO4/c23-17-11-16(12-18(24)13-17)20(26)8-4-5-9-21(27)25-19(14-29-22(25)28)10-15-6-2-1-3-7-15/h1-3,6-7,11-13,19H,4-5,8-10,14H2/t19-/m1/s1
InChIKeyQISSNRNNQBMOJH-LJQANCHMSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
The IUPAC name of 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione (CID 171779044) is 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione.
What is the SMILES notation for 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
The canonical SMILES for 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione is O=C(CCCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
The InChIKey is QISSNRNNQBMOJH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21BrFNO4/c23-17-11-16(12-18(24)13-17)20(26)8-4-5-9-21(27)25-19(14-29-22(25)28)10-15-6-2-1-3-7-15/h1-3,6-7,11-13,19H,4-5,8-10,14H2/t19-/m1/s1.
What are the key properties of 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione has a molecular weight of 462.32 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione is sourced from PubChem (CID 171779044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).