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

C23H16F9N3O6S — CID 86640731

IUPAC[(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1O2
InChIInChI=1S/C23H16F9N3O6S/c1-18(2,36)6-5-11-7-14-16(34-9-11)40-15-4-3-12(8-13(15)19(14)10-39-17(33)35-19)41-42(37,38)23(31,32)21(26,27)20(24,25)22(28,29)30/h3-4,7-9,36H,10H2,1-2H3,(H2,33,35)/t19-/m0/s1
InChIKeyXJSWPRWFANSQSU-IBGZPJMESA-N
MW633.45 g/mol
LogP4.03
Rot. Bonds5

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

[(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 86640731) has the molecular formula C23H16F9N3O6S and a molecular weight of 633.45 g/mol. Its IUPAC name is [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID86640731
Molecular FormulaC23H16F9N3O6S
Molecular Weight633.45 g/mol
Exact Mass633.06
IUPAC Name[(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1O2
InChIInChI=1S/C23H16F9N3O6S/c1-18(2,36)6-5-11-7-14-16(34-9-11)40-15-4-3-12(8-13(15)19(14)10-39-17(33)35-19)41-42(37,38)23(31,32)21(26,27)20(24,25)22(28,29)30/h3-4,7-9,36H,10H2,1-2H3,(H2,33,35)/t19-/m0/s1
InChIKeyXJSWPRWFANSQSU-IBGZPJMESA-N
XLogP4.03
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 86640731) is [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1O2.
What is the InChIKey of [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XJSWPRWFANSQSU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16F9N3O6S/c1-18(2,36)6-5-11-7-14-16(34-9-11)40-15-4-3-12(8-13(15)19(14)10-39-17(33)35-19)41-42(37,38)23(31,32)21(26,27)20(24,25)22(28,29)30/h3-4,7-9,36H,10H2,1-2H3,(H2,33,35)/t19-/m0/s1.
What are the key properties of [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 633.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-amino-3'-(3-hydroxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 86640731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).