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

C17H25F3N6O5 — CID 155869520

IUPACN-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N6O3.C2HF3O2/c1-12(22)16-9-15(23)20-3-2-4-21-13(17-18-14(21)11-20)10-19-5-7-24-8-6-19;3-2(4,5)1(6)7/h2-11H2,1H3,(H,16,22);(H,6,7)
InChIKeyMQYWPWDOYVPVNU-UHFFFAOYSA-N
MW450.42 g/mol
LogP-0.39
Rot. Bonds4

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

N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155869520) has the molecular formula C17H25F3N6O5 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155869520
Molecular FormulaC17H25F3N6O5
Molecular Weight450.42 g/mol
Exact Mass450.18
IUPAC NameN-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N6O3.C2HF3O2/c1-12(22)16-9-15(23)20-3-2-4-21-13(17-18-14(21)11-20)10-19-5-7-24-8-6-19;3-2(4,5)1(6)7/h2-11H2,1H3,(H,16,22);(H,6,7)
InChIKeyMQYWPWDOYVPVNU-UHFFFAOYSA-N
XLogP-0.39
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid (CID 155869520) is N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MQYWPWDOYVPVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O3.C2HF3O2/c1-12(22)16-9-15(23)20-3-2-4-21-13(17-18-14(21)11-20)10-19-5-7-24-8-6-19;3-2(4,5)1(6)7/h2-11H2,1H3,(H,16,22);(H,6,7).
What are the key properties of N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).