8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O5 — CID 155825402

About 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825402) has the molecular formula C21H24F6N4O5 and a molecular weight of 526.43 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825402
• Molecular Formula: C21H24F6N4O5
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.17
• IUPAC Name: 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CN(CC3CC3)Cc3cncn3C2)c1
• InChI: InChI=1S/C17H22N4O.2C2HF3O2/c1-2-17(7-18-5-1)22-12-15-9-20(8-14-3-4-14)11-16-6-19-13-21(16)10-15;2*3-2(4,5)1(6)7/h1-2,5-7,13-15H,3-4,8-12H2;2*(H,6,7)
• InChIKey: NGITULCCUJSZEJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155825402) is 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-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.c1cncc(OCC2CN(CC3CC3)Cc3cncn3C2)c1.

What is the InChIKey of 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NGITULCCUJSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.2C2HF3O2/c1-2-17(7-18-5-1)22-12-15-9-20(8-14-3-4-14)11-16-6-19-13-21(16)10-15;2*3-2(4,5)1(6)7/h1-2,5-7,13-15H,3-4,8-12H2;2*(H,6,7).

What are the key properties of 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).