1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

C23H31FN2O4S — CID 167547985

IUPAC1-[(6,6-dimethyl-5,7-dihydropyrazolo[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(C)(C)C2
InChIInChI=1S/C23H31FN2O4S/c1-14(2)18-7-16(24)8-19(15(3)4)20(18)9-17(27)11-31(28,29)21-10-25-26-12-23(5,6)13-30-22(21)26/h7-8,10,14-15H,9,11-13H2,1-6H3
InChIKeyCATDZJQEFAGKPA-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.27
Rot. Bonds7

About 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one

1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 167547985) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[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-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
PubChem CID167547985
Molecular FormulaC23H31FN2O4S
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name1-[(6,6-dimethyl-5,7-dihydropyrazolo[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(C)(C)C2
InChIInChI=1S/C23H31FN2O4S/c1-14(2)18-7-16(24)8-19(15(3)4)20(18)9-17(27)11-31(28,29)21-10-25-26-12-23(5,6)13-30-22(21)26/h7-8,10,14-15H,9,11-13H2,1-6H3
InChIKeyCATDZJQEFAGKPA-UHFFFAOYSA-N
XLogP4.27
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6,6-dimethyl-5,7-dihydropyrazolo[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-[(6,6-dimethyl-5,7-dihydropyrazolo[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-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 167547985) is 1-[(6,6-dimethyl-5,7-dihydropyrazolo[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-[(6,6-dimethyl-5,7-dihydropyrazolo[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-[(6,6-dimethyl-5,7-dihydropyrazolo[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(C)(C)C2.
What is the InChIKey of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[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 CATDZJQEFAGKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4S/c1-14(2)18-7-16(24)8-19(15(3)4)20(18)9-17(27)11-31(28,29)21-10-25-26-12-23(5,6)13-30-22(21)26/h7-8,10,14-15H,9,11-13H2,1-6H3.
What are the key properties of 1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one?
1-[(6,6-dimethyl-5,7-dihydropyrazolo[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 450.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-5,7-dihydropyrazolo[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 167547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).