[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

C20H16F3N3O6S — CID 87323779

IUPAC[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)C1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C20H16F3N3O6S/c1-18(2,27)6-5-11-7-14-16(25-9-11)31-15-4-3-12(32-33(28,29)20(21,22)23)8-13(15)19(14)10-30-17(24)26-19/h3-4,7-9,27H,10H2,1-2H3,(H2,24,26)
InChIKeyYHPZOIHDADOOTP-UHFFFAOYSA-N
MW483.42 g/mol
LogP2.13
Rot. Bonds2

About [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 87323779) has the molecular formula C20H16F3N3O6S and a molecular weight of 483.42 g/mol. Its IUPAC name is [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID87323779
Molecular FormulaC20H16F3N3O6S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)C1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2
InChIInChI=1S/C20H16F3N3O6S/c1-18(2,27)6-5-11-7-14-16(25-9-11)31-15-4-3-12(32-33(28,29)20(21,22)23)8-13(15)19(14)10-30-17(24)26-19/h3-4,7-9,27H,10H2,1-2H3,(H2,24,26)
InChIKeyYHPZOIHDADOOTP-UHFFFAOYSA-N
XLogP2.13
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 87323779) is [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is CC(C)(O)C#Cc1cnc2c(c1)C1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1O2.
What is the InChIKey of [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is YHPZOIHDADOOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6S/c1-18(2,27)6-5-11-7-14-16(25-9-11)31-15-4-3-12(32-33(28,29)20(21,22)23)8-13(15)19(14)10-30-17(24)26-19/h3-4,7-9,27H,10H2,1-2H3,(H2,24,26).
What are the key properties of [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 483.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87323779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).