1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one

C22H29FN2O5S — CID 167697598

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(C)(O)C2
InChIInChI=1S/C22H29FN2O5S/c1-13(2)17-6-15(23)7-18(14(3)4)19(17)8-16(26)10-31(28,29)20-9-24-25-11-22(5,27)12-30-21(20)25/h6-7,9,13-14,27H,8,10-12H2,1-5H3
InChIKeyXWXQWOPHPPGVIA-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.00
Rot. Bonds7

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (PubChem CID 167697598) has the molecular formula C22H29FN2O5S and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
PubChem CID167697598
Molecular FormulaC22H29FN2O5S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(C)(O)C2
InChIInChI=1S/C22H29FN2O5S/c1-13(2)17-6-15(23)7-18(14(3)4)19(17)8-16(26)10-31(28,29)20-9-24-25-11-22(5,27)12-30-21(20)25/h6-7,9,13-14,27H,8,10-12H2,1-5H3
InChIKeyXWXQWOPHPPGVIA-UHFFFAOYSA-N
XLogP3.00
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (CID 167697598) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(C)(O)C2.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The InChIKey is XWXQWOPHPPGVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5S/c1-13(2)17-6-15(23)7-18(14(3)4)19(17)8-16(26)10-31(28,29)20-9-24-25-11-22(5,27)12-30-21(20)25/h6-7,9,13-14,27H,8,10-12H2,1-5H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one has a molecular weight of 452.55 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167697598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).