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

C21H25F3N2O4S — CID 167630432

IUPAC1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)C(F)(F)CCO2
InChIInChI=1S/C21H25F3N2O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(27)11-31(28,29)19-10-20-26(25-19)21(23,24)5-6-30-20/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyNSDSDUWRKHESEI-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.19
Rot. Bonds7

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

1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 167630432) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
PubChem CID167630432
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)C(F)(F)CCO2
InChIInChI=1S/C21H25F3N2O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(27)11-31(28,29)19-10-20-26(25-19)21(23,24)5-6-30-20/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyNSDSDUWRKHESEI-UHFFFAOYSA-N
XLogP4.19
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 167630432) is 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)C(F)(F)CCO2.
What is the InChIKey of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The InChIKey is NSDSDUWRKHESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c1-12(2)16-7-14(22)8-17(13(3)4)18(16)9-15(27)11-31(28,29)19-10-20-26(25-19)21(23,24)5-6-30-20/h7-8,10,12-13H,5-6,9,11H2,1-4H3.
What are the key properties of 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one has a molecular weight of 458.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,7-difluoro-5,6-dihydropyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).