2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

C18H21F3N4O5 — CID 155825640

IUPAC2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1Cc2cncn2CC(COc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O3.C2HF3O2/c1-22-11-16(21)19-7-13(8-20-12-17-6-14(20)9-19)10-23-15-4-2-3-5-18-15;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)
InChIKeyGAGCPAPCCZWKRV-UHFFFAOYSA-N
MW430.38 g/mol
LogP1.60
Rot. Bonds5

About 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825640) has the molecular formula C18H21F3N4O5 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155825640
Molecular FormulaC18H21F3N4O5
Molecular Weight430.38 g/mol
Exact Mass430.15
IUPAC Name2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1Cc2cncn2CC(COc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O3.C2HF3O2/c1-22-11-16(21)19-7-13(8-20-12-17-6-14(20)9-19)10-23-15-4-2-3-5-18-15;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)
InChIKeyGAGCPAPCCZWKRV-UHFFFAOYSA-N
XLogP1.60
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155825640) is 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1Cc2cncn2CC(COc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GAGCPAPCCZWKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C2HF3O2/c1-22-11-16(21)19-7-13(8-20-12-17-6-14(20)9-19)10-23-15-4-2-3-5-18-15;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).