N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide

C22H14ClFN6O3 — CID 78104889

About N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide

N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide (PubChem CID 78104889) has the molecular formula C22H14ClFN6O3 and a molecular weight of 464.84 g/mol. Its IUPAC name is N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide
• PubChem CID: 78104889
• Molecular Formula: C22H14ClFN6O3
• Molecular Weight: 464.84 g/mol
• Exact Mass: 464.08
• IUPAC Name: N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide
• SMILES: N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)nc1
• InChI: InChI=1S/C22H14ClFN6O3/c23-17-8-14-18(19(24)29-17)33-16-4-2-12(7-13(16)22(14)5-6-32-21(26)30-22)28-20(31)15-3-1-11(9-25)10-27-15/h1-4,7-8,10H,5-6H2,(H2,26,30)(H,28,31)
• InChIKey: JFXAHGIBCYXVRC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 135.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.84
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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 N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide (CID 78104889) is N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(Cl)nc(F)c2O3)nc1.

What is the InChIKey of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide?

The InChIKey is JFXAHGIBCYXVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6O3/c23-17-8-14-18(19(24)29-17)33-16-4-2-12(7-13(16)22(14)5-6-32-21(26)30-22)28-20(31)15-3-1-11(9-25)10-27-15/h1-4,7-8,10H,5-6H2,(H2,26,30)(H,28,31).

What are the key properties of N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide?

N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide has a molecular weight of 464.84 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 78104889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).