7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C26H19ClFN3O3 — CID 67438005

About 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 67438005) has the molecular formula C26H19ClFN3O3 and a molecular weight of 475.91 g/mol. Its IUPAC name is 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

• Compound Name: 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
• PubChem CID: 67438005
• Molecular Formula: C26H19ClFN3O3
• Molecular Weight: 475.91 g/mol
• Exact Mass: 475.11
• IUPAC Name: 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
• SMILES: CC1(C#Cc2cnc3c(c2)C2(COC(N)=N2)c2cc(-c4cccc(Cl)c4F)ccc2O3)COC1
• InChI: InChI=1S/C26H19ClFN3O3/c1-25(12-32-13-25)8-7-15-9-19-23(30-11-15)34-21-6-5-16(17-3-2-4-20(27)22(17)28)10-18(21)26(19)14-33-24(29)31-26/h2-6,9-11H,12-14H2,1H3,(H2,29,31)
• InChIKey: FWBRKXZDJFSIGR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 78.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.91
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The IUPAC name of 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 67438005) is 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

What is the SMILES notation for 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The canonical SMILES for 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC1(C#Cc2cnc3c(c2)C2(COC(N)=N2)c2cc(-c4cccc(Cl)c4F)ccc2O3)COC1.

What is the InChIKey of 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The InChIKey is FWBRKXZDJFSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O3/c1-25(12-32-13-25)8-7-15-9-19-23(30-11-15)34-21-6-5-16(17-3-2-4-20(27)22(17)28)10-18(21)26(19)14-33-24(29)31-26/h2-6,9-11H,12-14H2,1H3,(H2,29,31).

What are the key properties of 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 475.91 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(3-chloro-2-fluorophenyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 67438005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).