1-[3,4-difluoro-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

C22H28F2N2O5S — CID 167613712

IUPAC1-[3,4-difluoro-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
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(F)c(F)c3C(C)C)cnn2C1
InChIInChI=1S/C22H28F2N2O5S/c1-12(2)16-7-18(23)21(24)20(13(3)4)17(16)6-14(27)11-32(28,29)19-8-25-26-9-15(30-5)10-31-22(19)26/h7-8,12-13,15H,6,9-11H2,1-5H3
InChIKeyLKVCESFCFLNQAB-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.40
Rot. Bonds8

About 1-[3,4-difluoro-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

1-[3,4-difluoro-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 (PubChem CID 167613712) has the molecular formula C22H28F2N2O5S and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[3,4-difluoro-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.

Molecular Properties

Compound Name1-[3,4-difluoro-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
PubChem CID167613712
Molecular FormulaC22H28F2N2O5S
Molecular Weight470.54 g/mol
Exact Mass470.17
IUPAC Name1-[3,4-difluoro-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
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(F)c(F)c3C(C)C)cnn2C1
InChIInChI=1S/C22H28F2N2O5S/c1-12(2)16-7-18(23)21(24)20(13(3)4)17(16)6-14(27)11-32(28,29)19-8-25-26-9-15(30-5)10-31-22(19)26/h7-8,12-13,15H,6,9-11H2,1-5H3
InChIKeyLKVCESFCFLNQAB-UHFFFAOYSA-N
XLogP3.40
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-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?
The IUPAC name of 1-[3,4-difluoro-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 167613712) is 1-[3,4-difluoro-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.
What is the SMILES notation for 1-[3,4-difluoro-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?
The canonical SMILES for 1-[3,4-difluoro-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 is COC1COc2c(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(F)c(F)c3C(C)C)cnn2C1.
What is the InChIKey of 1-[3,4-difluoro-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?
The InChIKey is LKVCESFCFLNQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O5S/c1-12(2)16-7-18(23)21(24)20(13(3)4)17(16)6-14(27)11-32(28,29)19-8-25-26-9-15(30-5)10-31-22(19)26/h7-8,12-13,15H,6,9-11H2,1-5H3.
What are the key properties of 1-[3,4-difluoro-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?
1-[3,4-difluoro-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 has a molecular weight of 470.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-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 is sourced from PubChem (CID 167613712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).