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

C22H16F3N3O5S — CID 86640717

IUPAC[(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(OS(=O)(=O)C(F)(F)F)ccc2O3)cc1
InChIInChI=1S/C22H16F3N3O5S/c1-12-2-4-13(5-3-12)14-8-17-19(27-10-14)32-18-7-6-15(33-34(29,30)22(23,24)25)9-16(18)21(17)11-31-20(26)28-21/h2-10H,11H2,1H3,(H2,26,28)/t21-/m0/s1
InChIKeyFKMQCQAUOAVREH-NRFANRHFSA-N
MW491.45 g/mol
LogP3.98
Rot. Bonds3

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

[(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (PubChem CID 86640717) has the molecular formula C22H16F3N3O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
PubChem CID86640717
Molecular FormulaC22H16F3N3O5S
Molecular Weight491.45 g/mol
Exact Mass491.08
IUPAC Name[(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
SMILESCc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(OS(=O)(=O)C(F)(F)F)ccc2O3)cc1
InChIInChI=1S/C22H16F3N3O5S/c1-12-2-4-13(5-3-12)14-8-17-19(27-10-14)32-18-7-6-15(33-34(29,30)22(23,24)25)9-16(18)21(17)11-31-20(26)28-21/h2-10H,11H2,1H3,(H2,26,28)/t21-/m0/s1
InChIKeyFKMQCQAUOAVREH-NRFANRHFSA-N
XLogP3.98
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate (CID 86640717) is [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(OS(=O)(=O)C(F)(F)F)ccc2O3)cc1.
What is the InChIKey of [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
The InChIKey is FKMQCQAUOAVREH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16F3N3O5S/c1-12-2-4-13(5-3-12)14-8-17-19(27-10-14)32-18-7-6-15(33-34(29,30)22(23,24)25)9-16(18)21(17)11-31-20(26)28-21/h2-10H,11H2,1H3,(H2,26,28)/t21-/m0/s1.
What are the key properties of [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate?
[(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate has a molecular weight of 491.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-amino-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86640717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).