[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 87323715

IUPAC[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)C1(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)
InChIKeyXJSWPRWFANSQSU-UHFFFAOYSA-N
MW633.45 g/mol
LogP4.03
Rot. Bonds5

About [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

[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 87323715) has the molecular formula C23H16F9N3O6S and a molecular weight of 633.45 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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87323715
Molecular FormulaC23H16F9N3O6S
Molecular Weight633.45 g/mol
Exact Mass633.06
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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(O)C#Cc1cnc2c(c1)C1(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)
InChIKeyXJSWPRWFANSQSU-UHFFFAOYSA-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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Related Compounds

(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997906
(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
CID 137406927
(4aS,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine
CID 137419188
(4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine
CID 137419196
US10604534, Example 5
CID 137462324
(S)-7-(cyclopropylethynyl)-3-(2-fluoro-2-methylpropoxy)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine
CID 58466210
3'-bromo-9'-fluoro-7'-methoxyspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 59272353
7'-(2-cyclopropylethynyl)-3'-(2-fluoro-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67241867
(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)pyridin-3-yl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67950081
2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67971304
(2S,4aS,9aR)-2'-amino-7-[5-(trifluoromethyl)pyridin-3-yl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67971306
(S)-2'-amino-3-p-tolyl-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazole]-7-yl trifluoromethanesulfonate
CID 86640717

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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87323715) is [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 [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 [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)C1(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 [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-UHFFFAOYSA-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).
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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[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 [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 87323715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).