1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one

C23H29FN2O5S — CID 167628920

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CC1(COC1)CO2
InChIInChI=1S/C23H29FN2O5S/c1-14(2)18-5-16(24)6-19(15(3)4)20(18)7-17(27)9-32(28,29)21-8-22-26(25-21)10-23(13-31-22)11-30-12-23/h5-6,8,14-15H,7,9-13H2,1-4H3
InChIKeyNMWOYVHSZVNWIF-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.26
Rot. Bonds7

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one (PubChem CID 167628920) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one
PubChem CID167628920
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CC1(COC1)CO2
InChIInChI=1S/C23H29FN2O5S/c1-14(2)18-5-16(24)6-19(15(3)4)20(18)7-17(27)9-32(28,29)21-8-22-26(25-21)10-23(13-31-22)11-30-12-23/h5-6,8,14-15H,7,9-13H2,1-4H3
InChIKeyNMWOYVHSZVNWIF-UHFFFAOYSA-N
XLogP3.26
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
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-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one (CID 167628920) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CC1(COC1)CO2.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one?
The InChIKey is NMWOYVHSZVNWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-14(2)18-5-16(24)6-19(15(3)4)20(18)7-17(27)9-32(28,29)21-8-22-26(25-21)10-23(13-31-22)11-30-12-23/h5-6,8,14-15H,7,9-13H2,1-4H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one has a molecular weight of 464.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 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-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-2-ylsulfonylpropan-2-one is sourced from PubChem (CID 167628920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).