1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C22H29N3O5S — CID 663023

IUPAC1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O5S/c1-28-15-10-13(11-16(29-2)19(15)30-3)20-18-21(23-17(26)12-31-20)25(24-22(18)27)14-8-6-4-5-7-9-14/h10-11,14,20H,4-9,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHMRUWJQEVADTQJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.87
Rot. Bonds5

About 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 663023) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID663023
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O5S/c1-28-15-10-13(11-16(29-2)19(15)30-3)20-18-21(23-17(26)12-31-20)25(24-22(18)27)14-8-6-4-5-7-9-14/h10-11,14,20H,4-9,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHMRUWJQEVADTQJ-UHFFFAOYSA-N
XLogP3.87
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 663023) is 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is HMRUWJQEVADTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-28-15-10-13(11-16(29-2)19(15)30-3)20-18-21(23-17(26)12-31-20)25(24-22(18)27)14-8-6-4-5-7-9-14/h10-11,14,20H,4-9,12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 447.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 663023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).