[(4R)-2-amino-3'-(3-methoxy-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

C24H18F9N3O6S — CID 86640730

IUPAC[(4R)-2-amino-3'-(3-methoxy-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
SMILESCOC(C)(C)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/C24H18F9N3O6S/c1-19(2,39-3)7-6-12-8-15-17(35-10-12)41-16-5-4-13(9-14(16)20(15)11-40-18(34)36-20)42-43(37,38)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-5,8-10H,11H2,1-3H3,(H2,34,36)/t20-/m1/s1
InChIKeyFVXXKAQQOZZNCZ-HXUWFJFHSA-N
MW647.47 g/mol
LogP4.69
Rot. Bonds6

About [(4R)-2-amino-3'-(3-methoxy-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

[(4R)-2-amino-3'-(3-methoxy-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 86640730) has the molecular formula C24H18F9N3O6S and a molecular weight of 647.47 g/mol. Its IUPAC name is [(4R)-2-amino-3'-(3-methoxy-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[(4R)-2-amino-3'-(3-methoxy-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 CID86640730
Molecular FormulaC24H18F9N3O6S
Molecular Weight647.47 g/mol
Exact Mass647.08
IUPAC Name[(4R)-2-amino-3'-(3-methoxy-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
SMILESCOC(C)(C)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/C24H18F9N3O6S/c1-19(2,39-3)7-6-12-8-15-17(35-10-12)41-16-5-4-13(9-14(16)20(15)11-40-18(34)36-20)42-43(37,38)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-5,8-10H,11H2,1-3H3,(H2,34,36)/t20-/m1/s1
InChIKeyFVXXKAQQOZZNCZ-HXUWFJFHSA-N
XLogP4.69
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
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 [(4R)-2-amino-3'-(3-methoxy-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 [(4R)-2-amino-3'-(3-methoxy-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 86640730) is [(4R)-2-amino-3'-(3-methoxy-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 [(4R)-2-amino-3'-(3-methoxy-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 [(4R)-2-amino-3'-(3-methoxy-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 COC(C)(C)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 [(4R)-2-amino-3'-(3-methoxy-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 FVXXKAQQOZZNCZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18F9N3O6S/c1-19(2,39-3)7-6-12-8-15-17(35-10-12)41-16-5-4-13(9-14(16)20(15)11-40-18(34)36-20)42-43(37,38)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-5,8-10H,11H2,1-3H3,(H2,34,36)/t20-/m1/s1.
What are the key properties of [(4R)-2-amino-3'-(3-methoxy-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?
[(4R)-2-amino-3'-(3-methoxy-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 647.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-amino-3'-(3-methoxy-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 86640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).