[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate

C20H12F3N5O4 — CID 173289919

IUPAC[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc(C=Cc2ccc3c(=O)c4c(nnn4OC(=O)C(F)(F)F)c(=O)[nH]c3c2)n1
InChIInChI=1S/C20H12F3N5O4/c1-10-3-2-4-12(24-10)7-5-11-6-8-13-14(9-11)25-18(30)15-16(17(13)29)28(27-26-15)32-19(31)20(21,22)23/h2-9H,1H3,(H,25,30)
InChIKeyVNIHDUHHVTUHKM-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.02
Rot. Bonds3

About [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate

[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 173289919) has the molecular formula C20H12F3N5O4 and a molecular weight of 443.34 g/mol. Its IUPAC name is [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
PubChem CID173289919
Molecular FormulaC20H12F3N5O4
Molecular Weight443.34 g/mol
Exact Mass443.08
IUPAC Name[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc(C=Cc2ccc3c(=O)c4c(nnn4OC(=O)C(F)(F)F)c(=O)[nH]c3c2)n1
InChIInChI=1S/C20H12F3N5O4/c1-10-3-2-4-12(24-10)7-5-11-6-8-13-14(9-11)25-18(30)15-16(17(13)29)28(27-26-15)32-19(31)20(21,22)23/h2-9H,1H3,(H,25,30)
InChIKeyVNIHDUHHVTUHKM-UHFFFAOYSA-N
XLogP2.02
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.02
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 [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate (CID 173289919) is [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate is Cc1cccc(C=Cc2ccc3c(=O)c4c(nnn4OC(=O)C(F)(F)F)c(=O)[nH]c3c2)n1.
What is the InChIKey of [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VNIHDUHHVTUHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O4/c1-10-3-2-4-12(24-10)7-5-11-6-8-13-14(9-11)25-18(30)15-16(17(13)29)28(27-26-15)32-19(31)20(21,22)23/h2-9H,1H3,(H,25,30).
What are the key properties of [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate?
[7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 443.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(6-methyl-2-pyridinyl)ethenyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173289919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).