2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid

C20H13N5O5 — CID 15487330

IUPAC2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H13N5O5/c26-15(21-13-4-2-1-3-12(13)20(29)30)8-6-10-5-7-11-14(9-10)22-19(28)17-16(18(11)27)23-25-24-17/h1-9H,(H,21,26)(H,22,28)(H,29,30)(H,23,24,25)/b8-6+
InChIKeyNFTPTXLONVKLFC-SOFGYWHQSA-N
MW403.35 g/mol
LogP1.51
Rot. Bonds4

About 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 15487330) has the molecular formula C20H13N5O5 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID15487330
Molecular FormulaC20H13N5O5
Molecular Weight403.35 g/mol
Exact Mass403.09
IUPAC Name2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H13N5O5/c26-15(21-13-4-2-1-3-12(13)20(29)30)8-6-10-5-7-11-14(9-10)22-19(28)17-16(18(11)27)23-25-24-17/h1-9H,(H,21,26)(H,22,28)(H,29,30)(H,23,24,25)/b8-6+
InChIKeyNFTPTXLONVKLFC-SOFGYWHQSA-N
XLogP1.51
TPSA157.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid (CID 15487330) is 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is NFTPTXLONVKLFC-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H13N5O5/c26-15(21-13-4-2-1-3-12(13)20(29)30)8-6-10-5-7-11-14(9-10)22-19(28)17-16(18(11)27)23-25-24-17/h1-9H,(H,21,26)(H,22,28)(H,29,30)(H,23,24,25)/b8-6+.
What are the key properties of 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 403.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 15487330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).