[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate

C23H12F3N5O4 — CID 173289637

IUPAC[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1nnc2c(=O)[nH]c3cc(C=Cc4ccc5ccccc5n4)ccc3c(=O)c21)C(F)(F)F
InChIInChI=1S/C23H12F3N5O4/c24-23(25,26)22(34)35-31-19-18(29-30-31)21(33)28-17-11-12(6-10-15(17)20(19)32)5-8-14-9-7-13-3-1-2-4-16(13)27-14/h1-11H,(H,28,33)
InChIKeyRTZKVAWOOYWSMG-UHFFFAOYSA-N
MW479.37 g/mol
LogP2.87
Rot. Bonds3

About [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate

[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 173289637) has the molecular formula C23H12F3N5O4 and a molecular weight of 479.37 g/mol. Its IUPAC name is [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
PubChem CID173289637
Molecular FormulaC23H12F3N5O4
Molecular Weight479.37 g/mol
Exact Mass479.08
IUPAC Name[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1nnc2c(=O)[nH]c3cc(C=Cc4ccc5ccccc5n4)ccc3c(=O)c21)C(F)(F)F
InChIInChI=1S/C23H12F3N5O4/c24-23(25,26)22(34)35-31-19-18(29-30-31)21(33)28-17-11-12(6-10-15(17)20(19)32)5-8-14-9-7-13-3-1-2-4-16(13)27-14/h1-11H,(H,28,33)
InChIKeyRTZKVAWOOYWSMG-UHFFFAOYSA-N
XLogP2.87
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate (CID 173289637) is [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate is O=C(On1nnc2c(=O)[nH]c3cc(C=Cc4ccc5ccccc5n4)ccc3c(=O)c21)C(F)(F)F.
What is the InChIKey of [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RTZKVAWOOYWSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3N5O4/c24-23(25,26)22(34)35-31-19-18(29-30-31)21(33)28-17-11-12(6-10-15(17)20(19)32)5-8-14-9-7-13-3-1-2-4-16(13)27-14/h1-11H,(H,28,33).
What are the key properties of [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
[4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 479.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,10-dioxo-7-(2-quinolin-2-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173289637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).