4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O5S — CID 155853184

IUPAC4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(CN3CCOCC3)C2)c1
InChIInChI=1S/C17H24N4OS.2C2HF3O2/c1-2-16(23-9-1)13-20-11-15(10-19-5-7-22-8-6-19)12-21-4-3-18-17(21)14-20;2*3-2(4,5)1(6)7/h1-4,9,15H,5-8,10-14H2;2*(H,6,7)
InChIKeyUHLYIZBFDFXFFE-UHFFFAOYSA-N
MW560.52 g/mol
LogP3.18
Rot. Bonds4

About 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853184) has the molecular formula C21H26F6N4O5S and a molecular weight of 560.52 g/mol. Its IUPAC name is 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853184
Molecular FormulaC21H26F6N4O5S
Molecular Weight560.52 g/mol
Exact Mass560.15
IUPAC Name4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(CN3CCOCC3)C2)c1
InChIInChI=1S/C17H24N4OS.2C2HF3O2/c1-2-16(23-9-1)13-20-11-15(10-19-5-7-22-8-6-19)12-21-4-3-18-17(21)14-20;2*3-2(4,5)1(6)7/h1-4,9,15H,5-8,10-14H2;2*(H,6,7)
InChIKeyUHLYIZBFDFXFFE-UHFFFAOYSA-N
XLogP3.18
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155853184) is 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(CN3CCOCC3)C2)c1.
What is the InChIKey of 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UHLYIZBFDFXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.2C2HF3O2/c1-2-16(23-9-1)13-20-11-15(10-19-5-7-22-8-6-19)12-21-4-3-18-17(21)14-20;2*3-2(4,5)1(6)7/h1-4,9,15H,5-8,10-14H2;2*(H,6,7).
What are the key properties of 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).