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

C22H29FN2O5S — CID 167594959

IUPAC1-[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
SMILESCOC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)ccc(F)c3C(C)C)nn2C1
InChIInChI=1S/C22H29FN2O5S/c1-13(2)17-6-7-19(23)22(14(3)4)18(17)8-15(26)12-31(27,28)20-9-21-25(24-20)10-16(29-5)11-30-21/h6-7,9,13-14,16H,8,10-12H2,1-5H3
InChIKeyIYAYUHWICRANII-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.26
Rot. Bonds8

About 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

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 (PubChem CID 167594959) has the molecular formula C22H29FN2O5S and a molecular weight of 452.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167594959
Molecular FormulaC22H29FN2O5S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Name1-[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
SMILESCOC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)ccc(F)c3C(C)C)nn2C1
InChIInChI=1S/C22H29FN2O5S/c1-13(2)17-6-7-19(23)22(14(3)4)18(17)8-15(26)12-31(27,28)20-9-21-25(24-20)10-16(29-5)11-30-21/h6-7,9,13-14,16H,8,10-12H2,1-5H3
InChIKeyIYAYUHWICRANII-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)ccc(F)c3C(C)C)nn2C1.
What is the InChIKey of 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?
The InChIKey is IYAYUHWICRANII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5S/c1-13(2)17-6-7-19(23)22(14(3)4)18(17)8-15(26)12-31(27,28)20-9-21-25(24-20)10-16(29-5)11-30-21/h6-7,9,13-14,16H,8,10-12H2,1-5H3.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 167594959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).