7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C23H22FN3O3 — CID 67241867

IUPAC7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCC(C)(F)COc1cnc2c(c1)C1(COC(N)=N1)c1cc(C#CC3CC3)ccc1O2
InChIInChI=1S/C23H22FN3O3/c1-22(2,24)12-28-16-10-18-20(26-11-16)30-19-8-7-15(6-5-14-3-4-14)9-17(19)23(18)13-29-21(25)27-23/h7-11,14H,3-4,12-13H2,1-2H3,(H2,25,27)
InChIKeyKZINLPIUGOTWHR-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.66
Rot. Bonds3

About 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 67241867) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

Compound Name7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
PubChem CID67241867
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCC(C)(F)COc1cnc2c(c1)C1(COC(N)=N1)c1cc(C#CC3CC3)ccc1O2
InChIInChI=1S/C23H22FN3O3/c1-22(2,24)12-28-16-10-18-20(26-11-16)30-19-8-7-15(6-5-14-3-4-14)9-17(19)23(18)13-29-21(25)27-23/h7-11,14H,3-4,12-13H2,1-2H3,(H2,25,27)
InChIKeyKZINLPIUGOTWHR-UHFFFAOYSA-N
XLogP3.66
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The IUPAC name of 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 67241867) is 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.
What is the SMILES notation for 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The canonical SMILES for 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC(C)(F)COc1cnc2c(c1)C1(COC(N)=N1)c1cc(C#CC3CC3)ccc1O2.
What is the InChIKey of 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The InChIKey is KZINLPIUGOTWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-22(2,24)12-28-16-10-18-20(26-11-16)30-19-8-7-15(6-5-14-3-4-14)9-17(19)23(18)13-29-21(25)27-23/h7-11,14H,3-4,12-13H2,1-2H3,(H2,25,27).
What are the key properties of 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 407.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 67241867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).