2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one

C21H21ClFN5O3 — CID 146275225

About 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one

2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one (PubChem CID 146275225) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one
• PubChem CID: 146275225
• Molecular Formula: C21H21ClFN5O3
• Molecular Weight: 445.88 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one
• SMILES: Cc1onc(-c2ccc(Cl)nc2)c1Cn1ncc(N2CC3(C[C@H](F)CCO3)C2)cc1=O
• InChI: InChI=1S/C21H21ClFN5O3/c1-13-17(20(26-31-13)14-2-3-18(22)24-8-14)10-28-19(29)6-16(9-25-28)27-11-21(12-27)7-15(23)4-5-30-21/h2-3,6,8-9,15H,4-5,7,10-12H2,1H3/t15-/m1/s1
• InChIKey: PVGIRAWFTBAMBO-OAHLLOKOSA-N
• XLogP: 3.01
• TPSA: 86.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.88
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one?

The IUPAC name of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one (CID 146275225) is 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one.

What is the SMILES notation for 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one?

The canonical SMILES for 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one is Cc1onc(-c2ccc(Cl)nc2)c1Cn1ncc(N2CC3(C[C@H](F)CCO3)C2)cc1=O.

What is the InChIKey of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one?

The InChIKey is PVGIRAWFTBAMBO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-13-17(20(26-31-13)14-2-3-18(22)24-8-14)10-28-19(29)6-16(9-25-28)27-11-21(12-27)7-15(23)4-5-30-21/h2-3,6,8-9,15H,4-5,7,10-12H2,1H3/t15-/m1/s1.

What are the key properties of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one?

2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one has a molecular weight of 445.88 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one is sourced from PubChem (CID 146275225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).