(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

C18H17Br2ClN4O3 — CID 68945587

About (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol (PubChem CID 68945587) has the molecular formula C18H17Br2ClN4O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol.

Molecular Properties

• Compound Name: (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
• PubChem CID: 68945587
• Molecular Formula: C18H17Br2ClN4O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 529.94
• IUPAC Name: (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
• SMILES: ClC[C@H]1CC(c2ccc(Br)cn2)=NO1.OCC1CC(c2ccc(Br)cn2)=NO1
• InChI: InChI=1S/C9H8BrClN2O.C9H9BrN2O2/c10-6-1-2-8(12-5-6)9-3-7(4-11)14-13-9;10-6-1-2-8(11-4-6)9-3-7(5-13)14-12-9/h1-2,5,7H,3-4H2;1-2,4,7,13H,3,5H2/t7-;/m1./s1
• InChIKey: CTNKUERVJZOHOM-OGFXRTJISA-N
• XLogP: 3.91
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?

The IUPAC name of (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol (CID 68945587) is (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol.

What is the SMILES notation for (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?

The canonical SMILES for (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol is ClC[C@H]1CC(c2ccc(Br)cn2)=NO1.OCC1CC(c2ccc(Br)cn2)=NO1.

What is the InChIKey of (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?

The InChIKey is CTNKUERVJZOHOM-OGFXRTJISA-N. The full InChI is InChI=1S/C9H8BrClN2O.C9H9BrN2O2/c10-6-1-2-8(12-5-6)9-3-7(4-11)14-13-9;10-6-1-2-8(11-4-6)9-3-7(5-13)14-12-9/h1-2,5,7H,3-4H2;1-2,4,7,13H,3,5H2/t7-;/m1./s1.

What are the key properties of (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?

(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol has a molecular weight of 532.62 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 68945587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).