2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 118744939

IUPAC2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2nccn2CC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-2-22-13-16(21)20-11-14(9-18-6-3-4-7-18)10-19-8-5-17-15(19)12-20;3-2(4,5)1(6)7/h5,8,14H,2-4,6-7,9-13H2,1H3;(H,6,7)
InChIKeyMMYXYFDHAHOENK-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.61
Rot. Bonds5

About 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744939) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118744939
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1Cc2nccn2CC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-2-22-13-16(21)20-11-14(9-18-6-3-4-7-18)10-19-8-5-17-15(19)12-20;3-2(4,5)1(6)7/h5,8,14H,2-4,6-7,9-13H2,1H3;(H,6,7)
InChIKeyMMYXYFDHAHOENK-UHFFFAOYSA-N
XLogP1.61
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-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-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118744939) is 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1Cc2nccn2CC(CN2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MMYXYFDHAHOENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-2-22-13-16(21)20-11-14(9-18-6-3-4-7-18)10-19-8-5-17-15(19)12-20;3-2(4,5)1(6)7/h5,8,14H,2-4,6-7,9-13H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).