[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

C20H16F3N3O6S — CID 87322243

IUPAC[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESNC1=NC2(CO1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ncc(C3=CCOCC3)cc12
InChIInChI=1S/C20H16F3N3O6S/c21-20(22,23)33(27,28)32-13-1-2-16-14(8-13)19(10-30-18(24)26-19)15-7-12(9-25-17(15)31-16)11-3-5-29-6-4-11/h1-3,7-9H,4-6,10H2,(H2,24,26)
InChIKeyMRFKCMDEAFRGJH-UHFFFAOYSA-N
MW483.42 g/mol
LogP2.81
Rot. Bonds3

About [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate

[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 87322243) has the molecular formula C20H16F3N3O6S and a molecular weight of 483.42 g/mol. Its IUPAC name is [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID87322243
Molecular FormulaC20H16F3N3O6S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESNC1=NC2(CO1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ncc(C3=CCOCC3)cc12
InChIInChI=1S/C20H16F3N3O6S/c21-20(22,23)33(27,28)32-13-1-2-16-14(8-13)19(10-30-18(24)26-19)15-7-12(9-25-17(15)31-16)11-3-5-29-6-4-11/h1-3,7-9H,4-6,10H2,(H2,24,26)
InChIKeyMRFKCMDEAFRGJH-UHFFFAOYSA-N
XLogP2.81
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 87322243) is [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is NC1=NC2(CO1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ncc(C3=CCOCC3)cc12.
What is the InChIKey of [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is MRFKCMDEAFRGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6S/c21-20(22,23)33(27,28)32-13-1-2-16-14(8-13)19(10-30-18(24)26-19)15-7-12(9-25-17(15)31-16)11-3-5-29-6-4-11/h1-3,7-9H,4-6,10H2,(H2,24,26).
What are the key properties of [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)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 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87322243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).