3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine

C27H23F2N3O2 — CID 53391070

About 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine

3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine (PubChem CID 53391070) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine.

Molecular Properties

• Compound Name: 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine
• PubChem CID: 53391070
• Molecular Formula: C27H23F2N3O2
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine
• SMILES: NC1=NC2(CCO1)c1cc(-c3cccnc3F)ccc1Cc1c(F)cc(C3=CCOCC3)cc12
• InChI: InChI=1S/C27H23F2N3O2/c28-24-15-19(16-5-9-33-10-6-16)14-23-21(24)12-18-4-3-17(20-2-1-8-31-25(20)29)13-22(18)27(23)7-11-34-26(30)32-27/h1-5,8,13-15H,6-7,9-12H2,(H2,30,32)
• InChIKey: XOZKKURVZQBVFL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 69.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine?

The IUPAC name of 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine (CID 53391070) is 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine.

What is the SMILES notation for 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine?

The canonical SMILES for 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine is NC1=NC2(CCO1)c1cc(-c3cccnc3F)ccc1Cc1c(F)cc(C3=CCOCC3)cc12.

What is the InChIKey of 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine?

The InChIKey is XOZKKURVZQBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c28-24-15-19(16-5-9-33-10-6-16)14-23-21(24)12-18-4-3-17(20-2-1-8-31-25(20)29)13-22(18)27(23)7-11-34-26(30)32-27/h1-5,8,13-15H,6-7,9-12H2,(H2,30,32).

What are the key properties of 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine?

3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine has a molecular weight of 459.50 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine is sourced from PubChem (CID 53391070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).