7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

C19H20F3N5O6 — CID 18697780

IUPAC7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(OCCCN3CCOCC3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H19N5O4.C2HF3O2/c23-16-12-3-2-11(26-7-1-4-22-5-8-25-9-6-22)10-13(12)18-17(24)15-14(16)19-21-20-15;3-2(4,5)1(6)7/h2-3,10H,1,4-9H2,(H,18,24)(H,19,20,21);(H,6,7)
InChIKeyWJOCPHCAGVZLRR-UHFFFAOYSA-N
MW471.39 g/mol
LogP0.89
Rot. Bonds5

About 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid

7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 18697780) has the molecular formula C19H20F3N5O6 and a molecular weight of 471.39 g/mol. Its IUPAC name is 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
PubChem CID18697780
Molecular FormulaC19H20F3N5O6
Molecular Weight471.39 g/mol
Exact Mass471.14
IUPAC Name7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(OCCCN3CCOCC3)ccc2c(=O)c2n[nH]nc12
InChIInChI=1S/C17H19N5O4.C2HF3O2/c23-16-12-3-2-11(26-7-1-4-22-5-8-25-9-6-22)10-13(12)18-17(24)15-14(16)19-21-20-15;3-2(4,5)1(6)7/h2-3,10H,1,4-9H2,(H,18,24)(H,19,20,21);(H,6,7)
InChIKeyWJOCPHCAGVZLRR-UHFFFAOYSA-N
XLogP0.89
TPSA150.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid (CID 18697780) is 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2cc(OCCCN3CCOCC3)ccc2c(=O)c2n[nH]nc12.
What is the InChIKey of 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WJOCPHCAGVZLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4.C2HF3O2/c23-16-12-3-2-11(26-7-1-4-22-5-8-25-9-6-22)10-13(12)18-17(24)15-14(16)19-21-20-15;3-2(4,5)1(6)7/h2-3,10H,1,4-9H2,(H,18,24)(H,19,20,21);(H,6,7).
What are the key properties of 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid?
7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 471.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-morpholin-4-ylpropoxy)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18697780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).