3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine

C26H23FN4O2 — CID 53390733

About 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine

3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 53390733) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

• Compound Name: 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
• PubChem CID: 53390733
• Molecular Formula: C26H23FN4O2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.18
• IUPAC Name: 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
• SMILES: CC(C)(C)C#Cc1cnc2c(c1)C1(CCOC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
• InChI: InChI=1S/C26H23FN4O2/c1-25(2,3)9-8-16-13-20-23(30-15-16)33-21-7-6-17(18-5-4-11-29-22(18)27)14-19(21)26(20)10-12-32-24(28)31-26/h4-7,11,13-15H,10,12H2,1-3H3,(H2,28,31)
• InChIKey: ZPXUUFOWQFHHKP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 82.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The IUPAC name of 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 53390733) is 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine.

What is the SMILES notation for 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The canonical SMILES for 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC(C)(C)C#Cc1cnc2c(c1)C1(CCOC(N)=N1)c1cc(-c3cccnc3F)ccc1O2.

What is the InChIKey of 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The InChIKey is ZPXUUFOWQFHHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-25(2,3)9-8-16-13-20-23(30-15-16)33-21-7-6-17(18-5-4-11-29-22(18)27)14-19(21)26(20)10-12-32-24(28)31-26/h4-7,11,13-15H,10,12H2,1-3H3,(H2,28,31).

What are the key properties of 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 442.49 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 53390733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).