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

C23H32FN3O5S — CID 167550110

IUPAC1-[[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
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(OCCN)C2
InChIInChI=1S/C23H32FN3O5S/c1-14(2)19-7-16(24)8-20(15(3)4)21(19)9-17(28)13-33(29,30)22-10-26-27-11-18(31-6-5-25)12-32-23(22)27/h7-8,10,14-15,18H,5-6,9,11-13,25H2,1-4H3
InChIKeyCHEQYDYEUJKQAA-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.59
Rot. Bonds10

About 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

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 (PubChem CID 167550110) has the molecular formula C23H32FN3O5S and a molecular weight of 481.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID167550110
Molecular FormulaC23H32FN3O5S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name1-[[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
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(OCCN)C2
InChIInChI=1S/C23H32FN3O5S/c1-14(2)19-7-16(24)8-20(15(3)4)21(19)9-17(28)13-33(29,30)22-10-26-27-11-18(31-6-5-25)12-32-23(22)27/h7-8,10,14-15,18H,5-6,9,11-13,25H2,1-4H3
InChIKeyCHEQYDYEUJKQAA-UHFFFAOYSA-N
XLogP2.59
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1OCC(OCCN)C2.
What is the InChIKey of 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?
The InChIKey is CHEQYDYEUJKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O5S/c1-14(2)19-7-16(24)8-20(15(3)4)21(19)9-17(28)13-33(29,30)22-10-26-27-11-18(31-6-5-25)12-32-23(22)27/h7-8,10,14-15,18H,5-6,9,11-13,25H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 481.59 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167550110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).