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

C19H22FN3O2S — CID 3647570

IUPAC1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C19H22FN3O2S/c20-13-9-7-12(8-10-13)17-16-18(21-15(24)11-26-17)23(22-19(16)25)14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2,(H,21,24)(H,22,25)
InChIKeyGUQPHVVKQDFQQW-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.99
Rot. Bonds2

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

1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3647570) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3647570
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C19H22FN3O2S/c20-13-9-7-12(8-10-13)17-16-18(21-15(24)11-26-17)23(22-19(16)25)14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2,(H,21,24)(H,22,25)
InChIKeyGUQPHVVKQDFQQW-UHFFFAOYSA-N
XLogP3.99
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3647570) is 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCCCC3)[nH]c2=O)N1.
What is the InChIKey of 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is GUQPHVVKQDFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c20-13-9-7-12(8-10-13)17-16-18(21-15(24)11-26-17)23(22-19(16)25)14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2,(H,21,24)(H,22,25).
What are the key properties of 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 375.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3647570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).