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

C22H29FN2O5S — CID 167628609

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
SMILESCOC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(F)cc3C(C)C)nn2C1
InChIInChI=1S/C22H29FN2O5S/c1-13(2)18-6-15(23)7-19(14(3)4)20(18)8-16(26)12-31(27,28)21-9-22-25(24-21)10-17(29-5)11-30-22/h6-7,9,13-14,17H,8,10-12H2,1-5H3
InChIKeyNLRVOVOWGTYFSD-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.26
Rot. Bonds8

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one (PubChem CID 167628609) 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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
PubChem CID167628609
Molecular FormulaC22H29FN2O5S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
SMILESCOC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(F)cc3C(C)C)nn2C1
InChIInChI=1S/C22H29FN2O5S/c1-13(2)18-6-15(23)7-19(14(3)4)20(18)8-16(26)12-31(27,28)21-9-22-25(24-21)10-17(29-5)11-30-22/h6-7,9,13-14,17H,8,10-12H2,1-5H3
InChIKeyNLRVOVOWGTYFSD-UHFFFAOYSA-N
XLogP3.26
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167534036
1-[[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 167535650
1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
CID 167541472
1-[(6,6-Dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 167547985
1-[[6-(2-aminoethoxy)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 167550110
1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167553424
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167557008
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]propan-2-one
CID 167565156
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
CID 167580794
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167581140
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
CID 167594959
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(7-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
CID 167611749

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one (CID 167628609) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one is COC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(F)cc3C(C)C)nn2C1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
The InChIKey is NLRVOVOWGTYFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5S/c1-13(2)18-6-15(23)7-19(14(3)4)20(18)8-16(26)12-31(27,28)21-9-22-25(24-21)10-17(29-5)11-30-22/h6-7,9,13-14,17H,8,10-12H2,1-5H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one has a molecular weight of 452.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167628609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).