2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one

C22H20FN5O2 — CID 126936834

About 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one

2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126936834) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one
• PubChem CID: 126936834
• Molecular Formula: C22H20FN5O2
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.16
• IUPAC Name: 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one
• SMILES: O=c1ccc(-c2ccncc2)nn1C1CCC(Nc2nc3ccc(F)cc3o2)CC1
• InChI: InChI=1S/C22H20FN5O2/c23-15-1-6-19-20(13-15)30-22(26-19)25-16-2-4-17(5-3-16)28-21(29)8-7-18(27-28)14-9-11-24-12-10-14/h1,6-13,16-17H,2-5H2,(H,25,26)
• InChIKey: SZGXAKZQFGJCSP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one?

The IUPAC name of 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one (CID 126936834) is 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one.

What is the SMILES notation for 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one?

The canonical SMILES for 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one is O=c1ccc(-c2ccncc2)nn1C1CCC(Nc2nc3ccc(F)cc3o2)CC1.

What is the InChIKey of 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one?

The InChIKey is SZGXAKZQFGJCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-15-1-6-19-20(13-15)30-22(26-19)25-16-2-4-17(5-3-16)28-21(29)8-7-18(27-28)14-9-11-24-12-10-14/h1,6-13,16-17H,2-5H2,(H,25,26).

What are the key properties of 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one?

2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 405.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126936834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).