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

C23H24F6N4O5S — CID 155849411

IUPAC6-(pyridin-2-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.c1ccc(COCC2CN(Cc3cccs3)Cc3nccn3C2)nc1
InChIInChI=1S/C19H22N4OS.2C2HF3O2/c1-2-6-20-17(4-1)15-24-14-16-10-22(12-18-5-3-9-25-18)13-19-21-7-8-23(19)11-16;2*3-2(4,5)1(6)7/h1-9,16H,10-15H2;2*(H,6,7)
InChIKeyMOHHWCYDHRBNOP-UHFFFAOYSA-N
MW582.52 g/mol
LogP4.45
Rot. Bonds6

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

6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849411) has the molecular formula C23H24F6N4O5S and a molecular weight of 582.52 g/mol. Its IUPAC name is 6-(pyridin-2-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-2-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849411
Molecular FormulaC23H24F6N4O5S
Molecular Weight582.52 g/mol
Exact Mass582.14
IUPAC Name6-(pyridin-2-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.c1ccc(COCC2CN(Cc3cccs3)Cc3nccn3C2)nc1
InChIInChI=1S/C19H22N4OS.2C2HF3O2/c1-2-6-20-17(4-1)15-24-14-16-10-22(12-18-5-3-9-25-18)13-19-21-7-8-23(19)11-16;2*3-2(4,5)1(6)7/h1-9,16H,10-15H2;2*(H,6,7)
InChIKeyMOHHWCYDHRBNOP-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-2-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-2-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-2-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155849411) is 6-(pyridin-2-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-2-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-2-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.c1ccc(COCC2CN(Cc3cccs3)Cc3nccn3C2)nc1.
What is the InChIKey of 6-(pyridin-2-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 MOHHWCYDHRBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.2C2HF3O2/c1-2-6-20-17(4-1)15-24-14-16-10-22(12-18-5-3-9-25-18)13-19-21-7-8-23(19)11-16;2*3-2(4,5)1(6)7/h1-9,16H,10-15H2;2*(H,6,7).
What are the key properties of 6-(pyridin-2-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(pyridin-2-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-2-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 155849411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).