1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C26H28FN3O3S — CID 71707215

IUPAC1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2ccccc2OCc2cccc(F)c2)S1
InChIInChI=1S/C26H28FN3O3S/c1-16-28-24-22(25(31)29-30(24)19-11-12-33-26(2,3)14-19)23(34-16)20-9-4-5-10-21(20)32-15-17-7-6-8-18(27)13-17/h4-10,13,19,23H,11-12,14-15H2,1-3H3,(H,29,31)
InChIKeyFGZUJVZLUORXEK-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.91
Rot. Bonds5

About 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 71707215) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID71707215
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2ccccc2OCc2cccc(F)c2)S1
InChIInChI=1S/C26H28FN3O3S/c1-16-28-24-22(25(31)29-30(24)19-11-12-33-26(2,3)14-19)23(34-16)20-9-4-5-10-21(20)32-15-17-7-6-8-18(27)13-17/h4-10,13,19,23H,11-12,14-15H2,1-3H3,(H,29,31)
InChIKeyFGZUJVZLUORXEK-UHFFFAOYSA-N
XLogP5.91
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 71707215) is 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCOC(C)(C)C2)C(c2ccccc2OCc2cccc(F)c2)S1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is FGZUJVZLUORXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-16-28-24-22(25(31)29-30(24)19-11-12-33-26(2,3)14-19)23(34-16)20-9-4-5-10-21(20)32-15-17-7-6-8-18(27)13-17/h4-10,13,19,23H,11-12,14-15H2,1-3H3,(H,29,31).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 481.59 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 71707215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).