6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O5S — CID 155846163

IUPAC6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3cccs3)Cc3nccn3C2)c1
InChIInChI=1S/C19H22N4OS.2C2HF3O2/c1-3-16(9-20-5-1)14-24-15-17-10-22(12-18-4-2-8-25-18)13-19-21-6-7-23(19)11-17;2*3-2(4,5)1(6)7/h1-9,17H,10-15H2;2*(H,6,7)
InChIKeyFSMKJMQQOFGRPO-UHFFFAOYSA-N
MW582.52 g/mol
LogP4.45
Rot. Bonds6

About 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846163) has the molecular formula C23H24F6N4O5S and a molecular weight of 582.52 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846163
Molecular FormulaC23H24F6N4O5S
Molecular Weight582.52 g/mol
Exact Mass582.14
IUPAC Name6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3cccs3)Cc3nccn3C2)c1
InChIInChI=1S/C19H22N4OS.2C2HF3O2/c1-3-16(9-20-5-1)14-24-15-17-10-22(12-18-4-2-8-25-18)13-19-21-6-7-23(19)11-17;2*3-2(4,5)1(6)7/h1-9,17H,10-15H2;2*(H,6,7)
InChIKeyFSMKJMQQOFGRPO-UHFFFAOYSA-N
XLogP4.45
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) 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 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155846163) is 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3cccs3)Cc3nccn3C2)c1.
What is the InChIKey of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FSMKJMQQOFGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.2C2HF3O2/c1-3-16(9-20-5-1)14-24-15-17-10-22(12-18-4-2-8-25-18)13-19-21-6-7-23(19)11-17;2*3-2(4,5)1(6)7/h1-9,17H,10-15H2;2*(H,6,7).
What are the key properties of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).