methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate

C29H23N5O6 — CID 15487329

About methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate

methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate (PubChem CID 15487329) has the molecular formula C29H23N5O6 and a molecular weight of 537.53 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate
• PubChem CID: 15487329
• Molecular Formula: C29H23N5O6
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.16
• IUPAC Name: methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H23N5O6/c1-39-19-11-7-18(8-12-19)16-34-26-25(32-33-34)28(37)31-23-15-17(9-13-20(23)27(26)36)10-14-24(35)30-22-6-4-3-5-21(22)29(38)40-2/h3-15H,16H2,1-2H3,(H,30,35)(H,31,37)/b14-10+
• InChIKey: HAAWVQKBQVPGHF-GXDHUFHOSA-N
• XLogP: 3.13
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate (CID 15487329) is methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(=O)c3c(nnn3Cc3ccc(OC)cc3)c(=O)[nH]c2c1.

What is the InChIKey of methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate?

The InChIKey is HAAWVQKBQVPGHF-GXDHUFHOSA-N. The full InChI is InChI=1S/C29H23N5O6/c1-39-19-11-7-18(8-12-19)16-34-26-25(32-33-34)28(37)31-23-15-17(9-13-20(23)27(26)36)10-14-24(35)30-22-6-4-3-5-21(22)29(38)40-2/h3-15H,16H2,1-2H3,(H,30,35)(H,31,37)/b14-10+.

What are the key properties of methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate?

methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 537.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 15487329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).