8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C9H12F3N3O2S — CID 56882394

IUPAC8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESO=S(=O)(CC(F)(F)F)N1CCCn2cncc2C1
InChIInChI=1S/C9H12F3N3O2S/c10-9(11,12)6-18(16,17)15-3-1-2-14-7-13-4-8(14)5-15/h4,7H,1-3,5-6H2
InChIKeyQBFHKJWSGKLPFH-UHFFFAOYSA-N
MW283.27 g/mol
LogP0.98
Rot. Bonds2

About 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 56882394) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.27 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID56882394
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.27 g/mol
Exact Mass283.06
IUPAC Name8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESO=S(=O)(CC(F)(F)F)N1CCCn2cncc2C1
InChIInChI=1S/C9H12F3N3O2S/c10-9(11,12)6-18(16,17)15-3-1-2-14-7-13-4-8(14)5-15/h4,7H,1-3,5-6H2
InChIKeyQBFHKJWSGKLPFH-UHFFFAOYSA-N
XLogP0.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine 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 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 56882394) is 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is O=S(=O)(CC(F)(F)F)N1CCCn2cncc2C1.
What is the InChIKey of 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is QBFHKJWSGKLPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c10-9(11,12)6-18(16,17)15-3-1-2-14-7-13-4-8(14)5-15/h4,7H,1-3,5-6H2.
What are the key properties of 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 283.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethylsulfonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56882394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).