[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate

C19H10F3N5O4 — CID 173289656

IUPAC[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1nnc2c(=O)[nH]c3cc(C=Cc4cccnc4)ccc3c(=O)c21)C(F)(F)F
InChIInChI=1S/C19H10F3N5O4/c20-19(21,22)18(30)31-27-15-14(25-26-27)17(29)24-13-8-10(5-6-12(13)16(15)28)3-4-11-2-1-7-23-9-11/h1-9H,(H,24,29)
InChIKeyVFMGMAMVVFPWOD-UHFFFAOYSA-N
MW429.31 g/mol
LogP1.72
Rot. Bonds3

About [4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate

[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 173289656) has the molecular formula C19H10F3N5O4 and a molecular weight of 429.31 g/mol. Its IUPAC name is [4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
PubChem CID173289656
Molecular FormulaC19H10F3N5O4
Molecular Weight429.31 g/mol
Exact Mass429.07
IUPAC Name[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1nnc2c(=O)[nH]c3cc(C=Cc4cccnc4)ccc3c(=O)c21)C(F)(F)F
InChIInChI=1S/C19H10F3N5O4/c20-19(21,22)18(30)31-27-15-14(25-26-27)17(29)24-13-8-10(5-6-12(13)16(15)28)3-4-11-2-1-7-23-9-11/h1-9H,(H,24,29)
InChIKeyVFMGMAMVVFPWOD-UHFFFAOYSA-N
XLogP1.72
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 51.72
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-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate (CID 173289656) is [4,10-dioxo-7-(2-pyridin-3-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-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate is O=C(On1nnc2c(=O)[nH]c3cc(C=Cc4cccnc4)ccc3c(=O)c21)C(F)(F)F.
What is the InChIKey of [4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VFMGMAMVVFPWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O4/c20-19(21,22)18(30)31-27-15-14(25-26-27)17(29)24-13-8-10(5-6-12(13)16(15)28)3-4-11-2-1-7-23-9-11/h1-9H,(H,24,29).
What are the key properties of [4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
[4,10-dioxo-7-(2-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 429.31 g/mol, XLogP of 1.72, 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-pyridin-3-ylethenyl)-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173289656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).