![4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one structure](/static/products/847/847859-64-7.png)
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
TL;DR: 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one (CAS 847859-64-7) is a chemical compound with molecular formula C20H23N3O5S and molecular weight 417.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Also Known As: 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-7-hydroxy-1,2,4,6-tetrahydro-3H-pyrazolo[3,4-e][1,4]thiazepin-3-one, 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione, 4-(2H-1,3-BENZODIOXOL-5-YL)-1-(2,2-DIMETHYLOXAN-4-YL)-3-HYDROXY-1H,4H,6H,7H,8H-PYRAZOLO[3,4-E][1,4]THIAZEPIN-7-ONE, 4-(benzo[d][1,3]dioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
| Molecular Formula | C20H23N3O5S |
|---|---|
| Molecular Weight | 417.14 g/mol |
| LogP | 2.8099 |
| Topological Polar Surface Area | 94.58 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 417.13583 |
| Heavy Atoms | 29 |
| Complexity | 1027.6094 |
Chemical Identifiers
| CAS Number | 847859-64-7 |
|---|---|
| SMILES | CC1(CC(CCO1)N2C3=C(C(SCC(=O)N3)C4=CC5=C(C=C4)OCO5)C(=O)N2)C |
Product Overview
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one (CAS 847859-64-7), with molecular formula C20H23N3O5S and molecular weight 417.14 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
Chemical Property Profile of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Property Insights of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
The XLogP value of 2.8099 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one. The TPSA of 94.58 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one?
The CAS number of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one is 847859-64-7.
What is the molecular formula of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one?
The molecular formula of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one is C20H23N3O5S.
What is the molecular weight of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one?
The molecular weight of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one is 417.14 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one?
You can request a quote for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.