1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

C21H27FN2O4S — CID 167666513

IUPAC1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-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)CCOC2
InChIInChI=1S/C21H27FN2O4S/c1-13(2)18-7-15(22)8-19(14(3)4)20(18)10-17(25)12-29(26,27)21-9-16-11-28-6-5-24(16)23-21/h7-9,13-14H,5-6,10-12H2,1-4H3
InChIKeySSMDFFNNUCXUMV-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.38
Rot. Bonds7

About 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 167666513) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
PubChem CID167666513
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-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)CCOC2
InChIInChI=1S/C21H27FN2O4S/c1-13(2)18-7-15(22)8-19(14(3)4)20(18)10-17(25)12-29(26,27)21-9-16-11-28-6-5-24(16)23-21/h7-9,13-14H,5-6,10-12H2,1-4H3
InChIKeySSMDFFNNUCXUMV-UHFFFAOYSA-N
XLogP3.38
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-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-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 167666513) is 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-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)CCOC2.
What is the InChIKey of 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
The InChIKey is SSMDFFNNUCXUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-13(2)18-7-15(22)8-19(14(3)4)20(18)10-17(25)12-29(26,27)21-9-16-11-28-6-5-24(16)23-21/h7-9,13-14H,5-6,10-12H2,1-4H3.
What are the key properties of 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one has a molecular weight of 422.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).