1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C20H25N3O2S — CID 71701508

IUPAC1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccccc2)c2c(n(C3CCCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C20H25N3O2S/c24-16-13-26-18(14-9-5-4-6-10-14)17-19(21-16)23(22-20(17)25)15-11-7-2-1-3-8-12-15/h4-6,9-10,15,18H,1-3,7-8,11-13H2,(H,21,24)(H,22,25)
InChIKeyYXYGIYNXKWSDQR-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.24
Rot. Bonds2

About 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71701508) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71701508
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccccc2)c2c(n(C3CCCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C20H25N3O2S/c24-16-13-26-18(14-9-5-4-6-10-14)17-19(21-16)23(22-20(17)25)15-11-7-2-1-3-8-12-15/h4-6,9-10,15,18H,1-3,7-8,11-13H2,(H,21,24)(H,22,25)
InChIKeyYXYGIYNXKWSDQR-UHFFFAOYSA-N
XLogP4.24
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71701508) is 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CSC(c2ccccc2)c2c(n(C3CCCCCCC3)[nH]c2=O)N1.
What is the InChIKey of 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is YXYGIYNXKWSDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-16-13-26-18(14-9-5-4-6-10-14)17-19(21-16)23(22-20(17)25)15-11-7-2-1-3-8-12-15/h4-6,9-10,15,18H,1-3,7-8,11-13H2,(H,21,24)(H,22,25).
What are the key properties of 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 371.51 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71701508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).