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

C26H26F9N5O7 — CID 155831199

IUPAC6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3ccncc3)Cc3nccn3C2)c1
InChIInChI=1S/C20H23N5O.3C2HF3O2/c1-2-18(10-22-5-1)15-26-16-19-12-24(11-17-3-6-21-7-4-17)14-20-23-8-9-25(20)13-19;3*3-2(4,5)1(6)7/h1-10,19H,11-16H2;3*(H,6,7)
InChIKeyOGMAILLADHIEIS-UHFFFAOYSA-N
MW691.50 g/mol
LogP4.42
Rot. Bonds6

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

6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155831199) has the molecular formula C26H26F9N5O7 and a molecular weight of 691.50 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155831199
Molecular FormulaC26H26F9N5O7
Molecular Weight691.50 g/mol
Exact Mass691.17
IUPAC Name6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3ccncc3)Cc3nccn3C2)c1
InChIInChI=1S/C20H23N5O.3C2HF3O2/c1-2-18(10-22-5-1)15-26-16-19-12-24(11-17-3-6-21-7-4-17)14-20-23-8-9-25(20)13-19;3*3-2(4,5)1(6)7/h1-10,19H,11-16H2;3*(H,6,7)
InChIKeyOGMAILLADHIEIS-UHFFFAOYSA-N
XLogP4.42
TPSA167.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.50
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 155831199) is 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CN(Cc3ccncc3)Cc3nccn3C2)c1.
What is the InChIKey of 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OGMAILLADHIEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.3C2HF3O2/c1-2-18(10-22-5-1)15-26-16-19-12-24(11-17-3-6-21-7-4-17)14-20-23-8-9-25(20)13-19;3*3-2(4,5)1(6)7/h1-10,19H,11-16H2;3*(H,6,7).
What are the key properties of 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 691.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).