(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one

C13H11BrFIN4O2 — CID 58822461

IUPAC(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2cc(CBr)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C13H11BrFIN4O2/c14-4-8-5-19(18-17-8)6-10-7-20(13(21)22-10)9-1-2-12(16)11(15)3-9/h1-3,5,10H,4,6-7H2/t10-/m0/s1
InChIKeyFIDJLGDJJIWKAI-JTQLQIEISA-N
MW481.06 g/mol
LogP2.94
Rot. Bonds4

About (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one

(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one (PubChem CID 58822461) has the molecular formula C13H11BrFIN4O2 and a molecular weight of 481.06 g/mol. Its IUPAC name is (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one
PubChem CID58822461
Molecular FormulaC13H11BrFIN4O2
Molecular Weight481.06 g/mol
Exact Mass479.91
IUPAC Name(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2cc(CBr)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C13H11BrFIN4O2/c14-4-8-5-19(18-17-8)6-10-7-20(13(21)22-10)9-1-2-12(16)11(15)3-9/h1-3,5,10H,4,6-7H2/t10-/m0/s1
InChIKeyFIDJLGDJJIWKAI-JTQLQIEISA-N
XLogP2.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.06
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one (CID 58822461) is (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2cc(CBr)nn2)CN1c1ccc(I)c(F)c1.
What is the InChIKey of (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one?
The InChIKey is FIDJLGDJJIWKAI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11BrFIN4O2/c14-4-8-5-19(18-17-8)6-10-7-20(13(21)22-10)9-1-2-12(16)11(15)3-9/h1-3,5,10H,4,6-7H2/t10-/m0/s1.
What are the key properties of (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one?
(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one has a molecular weight of 481.06 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58822461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).