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

C21H27FN2O5S — CID 167636303

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[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(O)C2
InChIInChI=1S/C21H27FN2O5S/c1-12(2)17-5-14(22)6-18(13(3)4)19(17)7-15(25)11-30(27,28)20-8-23-24-9-16(26)10-29-21(20)24/h5-6,8,12-13,16,26H,7,9-11H2,1-4H3
InChIKeyONHHDIAJVFRSKH-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.61
Rot. Bonds7

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[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-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (PubChem CID 167636303) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[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-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
PubChem CID167636303
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[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(O)C2
InChIInChI=1S/C21H27FN2O5S/c1-12(2)17-5-14(22)6-18(13(3)4)19(17)7-15(25)11-30(27,28)20-8-23-24-9-16(26)10-29-21(20)24/h5-6,8,12-13,16,26H,7,9-11H2,1-4H3
InChIKeyONHHDIAJVFRSKH-UHFFFAOYSA-N
XLogP2.61
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.61
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-6,7-dihydro-5H-pyrazolo[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-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (CID 167636303) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[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-6,7-dihydro-5H-pyrazolo[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-6,7-dihydro-5H-pyrazolo[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(O)C2.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The InChIKey is ONHHDIAJVFRSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-12(2)17-5-14(22)6-18(13(3)4)19(17)7-15(25)11-30(27,28)20-8-23-24-9-16(26)10-29-21(20)24/h5-6,8,12-13,16,26H,7,9-11H2,1-4H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[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-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one has a molecular weight of 438.52 g/mol, XLogP of 2.61, 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-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167636303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).