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

C17H18FN3O2S — CID 3830154

IUPAC1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H18FN3O2S/c18-11-7-5-10(6-8-11)15-14-16(19-13(22)9-24-15)21(20-17(14)23)12-3-1-2-4-12/h5-8,12,15H,1-4,9H2,(H,19,22)(H,20,23)
InChIKeyYVGOJYUHNPGRPK-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.21
Rot. Bonds2

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

1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3830154) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3830154
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H18FN3O2S/c18-11-7-5-10(6-8-11)15-14-16(19-13(22)9-24-15)21(20-17(14)23)12-3-1-2-4-12/h5-8,12,15H,1-4,9H2,(H,19,22)(H,20,23)
InChIKeyYVGOJYUHNPGRPK-UHFFFAOYSA-N
XLogP3.21
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-cyclopentyl-4-(4-fluorophenyl)-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-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3830154) is 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cyclopentyl-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(C3CCCC3)[nH]c2=O)N1.
What is the InChIKey of 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is YVGOJYUHNPGRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-11-7-5-10(6-8-11)15-14-16(19-13(22)9-24-15)21(20-17(14)23)12-3-1-2-4-12/h5-8,12,15H,1-4,9H2,(H,19,22)(H,20,23).
What are the key properties of 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 347.42 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3830154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).