[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 118743324

IUPAC[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c24-18(21-7-1-2-8-21)23-12-15(11-22-9-6-20-17(22)13-23)14-25-16-4-3-5-19-10-16;3-2(4,5)1(6)7/h3-6,9-10,15H,1-2,7-8,11-14H2;(H,6,7)
InChIKeyDQSFEPQJTKDCNX-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.64
Rot. Bonds3

About [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743324) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743324
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c24-18(21-7-1-2-8-21)23-12-15(11-22-9-6-20-17(22)13-23)14-25-16-4-3-5-19-10-16;3-2(4,5)1(6)7/h3-6,9-10,15H,1-2,7-8,11-14H2;(H,6,7)
InChIKeyDQSFEPQJTKDCNX-UHFFFAOYSA-N
XLogP2.64
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743324) is [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DQSFEPQJTKDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c24-18(21-7-1-2-8-21)23-12-15(11-22-9-6-20-17(22)13-23)14-25-16-4-3-5-19-10-16;3-2(4,5)1(6)7/h3-6,9-10,15H,1-2,7-8,11-14H2;(H,6,7).
What are the key properties of [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).