2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

C16H24F3N5O5 — CID 118743646

IUPAC2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O3.C2HF3O2/c1-21-11-14(20)18-3-2-4-19-12(15-16-13(19)10-18)9-17-5-7-22-8-6-17;3-2(4,5)1(6)7/h2-11H2,1H3;(H,6,7)
InChIKeyYGKHJUZYHKLMSM-UHFFFAOYSA-N
MW423.39 g/mol
LogP0.12
Rot. Bonds4

About 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743646) has the molecular formula C16H24F3N5O5 and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743646
Molecular FormulaC16H24F3N5O5
Molecular Weight423.39 g/mol
Exact Mass423.17
IUPAC Name2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O3.C2HF3O2/c1-21-11-14(20)18-3-2-4-19-12(15-16-13(19)10-18)9-17-5-7-22-8-6-17;3-2(4,5)1(6)7/h2-11H2,1H3;(H,6,7)
InChIKeyYGKHJUZYHKLMSM-UHFFFAOYSA-N
XLogP0.12
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;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 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743646) is 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YGKHJUZYHKLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3.C2HF3O2/c1-21-11-14(20)18-3-2-4-19-12(15-16-13(19)10-18)9-17-5-7-22-8-6-17;3-2(4,5)1(6)7/h2-11H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 423.39 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).