3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C11H15F2N3O4S — CID 126819042

IUPAC3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESO=S(=O)(c1cnn2c1OCCC2)N1CCOCC(F)(F)C1
InChIInChI=1S/C11H15F2N3O4S/c12-11(13)7-15(3-5-19-8-11)21(17,18)9-6-14-16-2-1-4-20-10(9)16/h6H,1-5,7-8H2
InChIKeyUKWNNPMRKXAQJS-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.32
Rot. Bonds2

About 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 126819042) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID126819042
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC Name3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESO=S(=O)(c1cnn2c1OCCC2)N1CCOCC(F)(F)C1
InChIInChI=1S/C11H15F2N3O4S/c12-11(13)7-15(3-5-19-8-11)21(17,18)9-6-14-16-2-1-4-20-10(9)16/h6H,1-5,7-8H2
InChIKeyUKWNNPMRKXAQJS-UHFFFAOYSA-N
XLogP0.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-3-sulfonyl chloride
CID 84687958
5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-3-sulfonamide
CID 119031861
6,6-dimethyl-5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-3-sulfonyl chloride
CID 131598270
3-[(2R)-2-tert-butylmorpholin-4-yl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 171359397
6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 135241139
6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 138579578
2,2,2-trifluoro-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]acetamide
CID 146225675
2,2,2-trifluoro-N-methyl-N-[(6S)-3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]acetamide
CID 146303257
6,6-Difluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 163198525
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 165369872
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 165369932
(6S)-N-[tert-butyl(dimethyl)silyl]-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 165370338

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 126819042) is 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is O=S(=O)(c1cnn2c1OCCC2)N1CCOCC(F)(F)C1.
What is the InChIKey of 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is UKWNNPMRKXAQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c12-11(13)7-15(3-5-19-8-11)21(17,18)9-6-14-16-2-1-4-20-10(9)16/h6H,1-5,7-8H2.
What are the key properties of 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 323.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-difluoro-1,4-oxazepan-4-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 126819042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).