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

C18H20F3N7O2 — CID 118743741

IUPAC8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2Cc3nccn3CC(Cn3cncn3)C2)nc1
InChIInChI=1S/C16H19N7.C2HF3O2/c1-2-4-18-15(3-1)10-21-7-14(9-23-13-17-12-20-23)8-22-6-5-19-16(22)11-21;3-2(4,5)1(6)7/h1-6,12-14H,7-11H2;(H,6,7)
InChIKeyRKJQSOOFRNSQHR-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.84
Rot. Bonds4

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

8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743741) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743741
Molecular FormulaC18H20F3N7O2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC Name8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2Cc3nccn3CC(Cn3cncn3)C2)nc1
InChIInChI=1S/C16H19N7.C2HF3O2/c1-2-4-18-15(3-1)10-21-7-14(9-23-13-17-12-20-23)8-22-6-5-19-16(22)11-21;3-2(4,5)1(6)7/h1-6,12-14H,7-11H2;(H,6,7)
InChIKeyRKJQSOOFRNSQHR-UHFFFAOYSA-N
XLogP1.84
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743741) is 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2Cc3nccn3CC(Cn3cncn3)C2)nc1.
What is the InChIKey of 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is RKJQSOOFRNSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.C2HF3O2/c1-2-4-18-15(3-1)10-21-7-14(9-23-13-17-12-20-23)8-22-6-5-19-16(22)11-21;3-2(4,5)1(6)7/h1-6,12-14H,7-11H2;(H,6,7).
What are the key properties of 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 423.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).