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

C26H26F9N5O7 — CID 155825784

IUPAC6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-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.c1cc(COCC2CN(Cc3ccncc3)Cc3cncn3C2)ccn1
InChIInChI=1S/C20H23N5O.3C2HF3O2/c1-5-21-6-2-17(1)10-24-11-19(12-25-16-23-9-20(25)13-24)15-26-14-18-3-7-22-8-4-18;3*3-2(4,5)1(6)7/h1-9,16,19H,10-15H2;3*(H,6,7)
InChIKeyWCCJFBSBCYJIFP-UHFFFAOYSA-N
MW691.50 g/mol
LogP4.42
Rot. Bonds6

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

6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825784) has the molecular formula C26H26F9N5O7 and a molecular weight of 691.50 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155825784
Molecular FormulaC26H26F9N5O7
Molecular Weight691.50 g/mol
Exact Mass691.17
IUPAC Name6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-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.c1cc(COCC2CN(Cc3ccncc3)Cc3cncn3C2)ccn1
InChIInChI=1S/C20H23N5O.3C2HF3O2/c1-5-21-6-2-17(1)10-24-11-19(12-25-16-23-9-20(25)13-24)15-26-14-18-3-7-22-8-4-18;3*3-2(4,5)1(6)7/h1-9,16,19H,10-15H2;3*(H,6,7)
InChIKeyWCCJFBSBCYJIFP-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-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-(Cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381677
3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746034
1-(Cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746036
N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746433
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746782
3-[(4-Methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747082
3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747089
3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747145
2,2,2-Trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)pyridin-4-yl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone
CID 118421263
2-Methyl-3-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]imidazo[1,2-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 154887681
5-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824076
6-(Methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155824662

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 155825784) is 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-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.c1cc(COCC2CN(Cc3ccncc3)Cc3cncn3C2)ccn1.
What is the InChIKey of 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WCCJFBSBCYJIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.3C2HF3O2/c1-5-21-6-2-17(1)10-24-11-19(12-25-16-23-9-20(25)13-24)15-26-14-18-3-7-22-8-4-18;3*3-2(4,5)1(6)7/h1-9,16,19H,10-15H2;3*(H,6,7).
What are the key properties of 6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
6-(pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-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-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).