7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

C24H23F9N6O7 — CID 118747237

IUPAC7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][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.c1ccc(CN2CCc3nnc(COc4ccccn4)n3CC2)nc1
InChIInChI=1S/C18H20N6O.3C2HF3O2/c1-3-8-19-15(5-1)13-23-10-7-16-21-22-17(24(16)12-11-23)14-25-18-6-2-4-9-20-18;3*3-2(4,5)1(6)7/h1-6,8-9H,7,10-14H2;3*(H,6,7)
InChIKeyDKVOIMVFGPSMBI-UHFFFAOYSA-N
MW678.47 g/mol
LogP3.61
Rot. Bonds5

About 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747237) has the molecular formula C24H23F9N6O7 and a molecular weight of 678.47 g/mol. Its IUPAC name is 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747237
Molecular FormulaC24H23F9N6O7
Molecular Weight678.47 g/mol
Exact Mass678.15
IUPAC Name7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][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.c1ccc(CN2CCc3nnc(COc4ccccn4)n3CC2)nc1
InChIInChI=1S/C18H20N6O.3C2HF3O2/c1-3-8-19-15(5-1)13-23-10-7-16-21-22-17(24(16)12-11-23)14-25-18-6-2-4-9-20-18;3*3-2(4,5)1(6)7/h1-6,8-9H,7,10-14H2;3*(H,6,7)
InChIKeyDKVOIMVFGPSMBI-UHFFFAOYSA-N
XLogP3.61
TPSA180.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 118747237) is 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][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.c1ccc(CN2CCc3nnc(COc4ccccn4)n3CC2)nc1.
What is the InChIKey of 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DKVOIMVFGPSMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.3C2HF3O2/c1-3-8-19-15(5-1)13-23-10-7-16-21-22-17(24(16)12-11-23)14-25-18-6-2-4-9-20-18;3*3-2(4,5)1(6)7/h1-6,8-9H,7,10-14H2;3*(H,6,7).
What are the key properties of 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 678.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).