(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde

C15H15BrFIN4O2 — CID 174495390

IUPAC(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2cc(CCBr)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C15H15BrFIN4O2/c16-4-3-10-6-21(20-19-10)7-12-8-22(15(9-23)24-12)11-1-2-14(18)13(17)5-11/h1-2,5-6,9,12,15H,3-4,7-8H2/t12-,15?/m0/s1
InChIKeyCAGFZFVJHRKVTO-SFVWDYPZSA-N
MW509.12 g/mol
LogP2.39
Rot. Bonds6

About (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde

(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174495390) has the molecular formula C15H15BrFIN4O2 and a molecular weight of 509.12 g/mol. Its IUPAC name is (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174495390
Molecular FormulaC15H15BrFIN4O2
Molecular Weight509.12 g/mol
Exact Mass507.94
IUPAC Name(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2cc(CCBr)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C15H15BrFIN4O2/c16-4-3-10-6-21(20-19-10)7-12-8-22(15(9-23)24-12)11-1-2-14(18)13(17)5-11/h1-2,5-6,9,12,15H,3-4,7-8H2/t12-,15?/m0/s1
InChIKeyCAGFZFVJHRKVTO-SFVWDYPZSA-N
XLogP2.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.12
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde (CID 174495390) is (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1O[C@@H](Cn2cc(CCBr)nn2)CN1c1ccc(I)c(F)c1.
What is the InChIKey of (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is CAGFZFVJHRKVTO-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H15BrFIN4O2/c16-4-3-10-6-21(20-19-10)7-12-8-22(15(9-23)24-12)11-1-2-14(18)13(17)5-11/h1-2,5-6,9,12,15H,3-4,7-8H2/t12-,15?/m0/s1.
What are the key properties of (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
(5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 509.12 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174495390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).