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

C17H20FN3O2S — CID 3727479

IUPAC4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(CC)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2S/c1-3-12(4-2)21-16-14(17(23)20-21)15(24-9-13(22)19-16)10-5-7-11(18)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJRDHLCVIYKHMLC-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.45
Rot. Bonds4

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

4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3727479) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3727479
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(CC)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2S/c1-3-12(4-2)21-16-14(17(23)20-21)15(24-9-13(22)19-16)10-5-7-11(18)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJRDHLCVIYKHMLC-UHFFFAOYSA-N
XLogP3.45
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3727479) is 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCC(CC)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is JRDHLCVIYKHMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-3-12(4-2)21-16-14(17(23)20-21)15(24-9-13(22)19-16)10-5-7-11(18)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 349.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3727479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).