6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one

C19H17F2IN4O2 — CID 163841769

IUPAC6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one
SMILESO=c1ccc(-c2cnc(N3CCC(Cc4cc(F)cc(F)c4)CC3)o2)nn1I
InChIInChI=1S/C19H17F2IN4O2/c20-14-8-13(9-15(21)10-14)7-12-3-5-25(6-4-12)19-23-11-17(28-19)16-1-2-18(27)26(22)24-16/h1-2,8-12H,3-7H2
InChIKeyOMPWUEBAYRMOCT-UHFFFAOYSA-N
MW498.27 g/mol
LogP3.83
Rot. Bonds4

About 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one

6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one (PubChem CID 163841769) has the molecular formula C19H17F2IN4O2 and a molecular weight of 498.27 g/mol. Its IUPAC name is 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one.

Molecular Properties

Compound Name6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one
PubChem CID163841769
Molecular FormulaC19H17F2IN4O2
Molecular Weight498.27 g/mol
Exact Mass498.04
IUPAC Name6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one
SMILESO=c1ccc(-c2cnc(N3CCC(Cc4cc(F)cc(F)c4)CC3)o2)nn1I
InChIInChI=1S/C19H17F2IN4O2/c20-14-8-13(9-15(21)10-14)7-12-3-5-25(6-4-12)19-23-11-17(28-19)16-1-2-18(27)26(22)24-16/h1-2,8-12H,3-7H2
InChIKeyOMPWUEBAYRMOCT-UHFFFAOYSA-N
XLogP3.83
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one?
The IUPAC name of 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one (CID 163841769) is 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one.
What is the SMILES notation for 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one?
The canonical SMILES for 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one is O=c1ccc(-c2cnc(N3CCC(Cc4cc(F)cc(F)c4)CC3)o2)nn1I.
What is the InChIKey of 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one?
The InChIKey is OMPWUEBAYRMOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2IN4O2/c20-14-8-13(9-15(21)10-14)7-12-3-5-25(6-4-12)19-23-11-17(28-19)16-1-2-18(27)26(22)24-16/h1-2,8-12H,3-7H2.
What are the key properties of 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one?
6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one has a molecular weight of 498.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(3,5-difluorophenyl)methyl]piperidin-1-yl]-1,3-oxazol-5-yl]-2-iodopyridazin-3-one is sourced from PubChem (CID 163841769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).