(4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C15H20F3N3O2S — CID 96558812

IUPAC(4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](C(F)(F)F)c2c(n(C3CCCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C15H20F3N3O2S/c16-15(17,18)12-11-13(19-10(22)8-24-12)21(20-14(11)23)9-6-4-2-1-3-5-7-9/h9,12H,1-8H2,(H,19,22)(H,20,23)/t12-/m1/s1
InChIKeyZIMXYZUTBBTAMC-GFCCVEGCSA-N
MW363.41 g/mol
LogP3.75
Rot. Bonds1

About (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96558812) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96558812
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name(4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](C(F)(F)F)c2c(n(C3CCCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C15H20F3N3O2S/c16-15(17,18)12-11-13(19-10(22)8-24-12)21(20-14(11)23)9-6-4-2-1-3-5-7-9/h9,12H,1-8H2,(H,19,22)(H,20,23)/t12-/m1/s1
InChIKeyZIMXYZUTBBTAMC-GFCCVEGCSA-N
XLogP3.75
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96558812) is (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@@H](C(F)(F)F)c2c(n(C3CCCCCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ZIMXYZUTBBTAMC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c16-15(17,18)12-11-13(19-10(22)8-24-12)21(20-14(11)23)9-6-4-2-1-3-5-7-9/h9,12H,1-8H2,(H,19,22)(H,20,23)/t12-/m1/s1.
What are the key properties of (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 363.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclooctyl-4-(trifluoromethyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96558812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).