4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C15H15F2N3O2S — CID 71703450

IUPAC4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1F
InChIInChI=1S/C15H15F2N3O2S/c1-7(2)20-14-12(15(22)19-20)13(23-6-11(21)18-14)9-4-3-8(16)5-10(9)17/h3-5,7,13H,6H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyGSJLUEFUMGYZND-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.81
Rot. Bonds2

About 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71703450) has the molecular formula C15H15F2N3O2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71703450
Molecular FormulaC15H15F2N3O2S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1F
InChIInChI=1S/C15H15F2N3O2S/c1-7(2)20-14-12(15(22)19-20)13(23-6-11(21)18-14)9-4-3-8(16)5-10(9)17/h3-5,7,13H,6H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyGSJLUEFUMGYZND-UHFFFAOYSA-N
XLogP2.81
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71703450) is 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is GSJLUEFUMGYZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2S/c1-7(2)20-14-12(15(22)19-20)13(23-6-11(21)18-14)9-4-3-8(16)5-10(9)17/h3-5,7,13H,6H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 339.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71703450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).