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

C18H20FN3O2S — CID 5295755

IUPAC1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H20FN3O2S/c19-12-8-6-11(7-9-12)16-15-17(20-14(23)10-25-16)22(21-18(15)24)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10H2,(H,20,23)(H,21,24)
InChIKeyZJYQUPOXFJPUHC-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.60
Rot. Bonds2

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

1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 5295755) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID5295755
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccc(F)cc2)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H20FN3O2S/c19-12-8-6-11(7-9-12)16-15-17(20-14(23)10-25-16)22(21-18(15)24)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10H2,(H,20,23)(H,21,24)
InChIKeyZJYQUPOXFJPUHC-UHFFFAOYSA-N
XLogP3.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 5295755) is 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cyclohexyl-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(C3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ZJYQUPOXFJPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c19-12-8-6-11(7-9-12)16-15-17(20-14(23)10-25-16)22(21-18(15)24)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10H2,(H,20,23)(H,21,24).
What are the key properties of 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 361.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 5295755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).