cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

C20H23F3N4O4 — CID 155826022

IUPACcyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1Cc2nccn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c23-18(15-4-5-15)22-10-14(9-21-8-7-20-17(21)11-22)12-24-13-16-3-1-2-6-19-16;3-2(4,5)1(6)7/h1-3,6-8,14-15H,4-5,9-13H2;(H,6,7)
InChIKeyRJCPWSUADCENGS-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.50
Rot. Bonds5

About cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826022) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155826022
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Namecyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1Cc2nccn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2.C2HF3O2/c23-18(15-4-5-15)22-10-14(9-21-8-7-20-17(21)11-22)12-24-13-16-3-1-2-6-19-16;3-2(4,5)1(6)7/h1-3,6-8,14-15H,4-5,9-13H2;(H,6,7)
InChIKeyRJCPWSUADCENGS-UHFFFAOYSA-N
XLogP2.50
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155826022) is cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1Cc2nccn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RJCPWSUADCENGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C2HF3O2/c23-18(15-4-5-15)22-10-14(9-21-8-7-20-17(21)11-22)12-24-13-16-3-1-2-6-19-16;3-2(4,5)1(6)7/h1-3,6-8,14-15H,4-5,9-13H2;(H,6,7).
What are the key properties of cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).