(4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole

C12H13BrFIN2O — CID 163619659

IUPAC(4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole
SMILESCCCC[C@]1(I)COC(c2ncc(F)cc2Br)=N1
InChIInChI=1S/C12H13BrFIN2O/c1-2-3-4-12(15)7-18-11(17-12)10-9(13)5-8(14)6-16-10/h5-6H,2-4,7H2,1H3/t12-/m1/s1
InChIKeyHNADDLMIQRDNPU-GFCCVEGCSA-N
MW427.06 g/mol
LogP4.08
Rot. Bonds4

About (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole

(4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole (PubChem CID 163619659) has the molecular formula C12H13BrFIN2O and a molecular weight of 427.06 g/mol. Its IUPAC name is (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole
PubChem CID163619659
Molecular FormulaC12H13BrFIN2O
Molecular Weight427.06 g/mol
Exact Mass425.92
IUPAC Name(4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole
SMILESCCCC[C@]1(I)COC(c2ncc(F)cc2Br)=N1
InChIInChI=1S/C12H13BrFIN2O/c1-2-3-4-12(15)7-18-11(17-12)10-9(13)5-8(14)6-16-10/h5-6H,2-4,7H2,1H3/t12-/m1/s1
InChIKeyHNADDLMIQRDNPU-GFCCVEGCSA-N
XLogP4.08
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.06
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole?
The IUPAC name of (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole (CID 163619659) is (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole.
What is the SMILES notation for (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole?
The canonical SMILES for (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole is CCCC[C@]1(I)COC(c2ncc(F)cc2Br)=N1.
What is the InChIKey of (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole?
The InChIKey is HNADDLMIQRDNPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13BrFIN2O/c1-2-3-4-12(15)7-18-11(17-12)10-9(13)5-8(14)6-16-10/h5-6H,2-4,7H2,1H3/t12-/m1/s1.
What are the key properties of (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole?
(4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole has a molecular weight of 427.06 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-iodo-5H-1,3-oxazole is sourced from PubChem (CID 163619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).