6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione

C31H29N5O3 — CID 11685018

IUPAC6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
SMILESO=C1C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIInChI=1S/C31H29N5O3/c37-29(36-17-9-8-11-22-10-4-7-16-28(22)36)21-34-18-19-35(23-12-2-1-3-13-23)31(39)25(30(34)38)20-27-24-14-5-6-15-26(24)32-33-27/h1-7,10,12-16,18-19,25H,8-9,11,17,20-21H2,(H,32,33)
InChIKeyJEWNLXJTOYXCLJ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.44
Rot. Bonds5

About 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione

6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione (PubChem CID 11685018) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione.

Molecular Properties

Compound Name6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
PubChem CID11685018
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
SMILESO=C1C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIInChI=1S/C31H29N5O3/c37-29(36-17-9-8-11-22-10-4-7-16-28(22)36)21-34-18-19-35(23-12-2-1-3-13-23)31(39)25(30(34)38)20-27-24-14-5-6-15-26(24)32-33-27/h1-7,10,12-16,18-19,25H,8-9,11,17,20-21H2,(H,32,33)
InChIKeyJEWNLXJTOYXCLJ-UHFFFAOYSA-N
XLogP4.44
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
The IUPAC name of 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione (CID 11685018) is 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione.
What is the SMILES notation for 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
The canonical SMILES for 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione is O=C1C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21.
What is the InChIKey of 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
The InChIKey is JEWNLXJTOYXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c37-29(36-17-9-8-11-22-10-4-7-16-28(22)36)21-34-18-19-35(23-12-2-1-3-13-23)31(39)25(30(34)38)20-27-24-14-5-6-15-26(24)32-33-27/h1-7,10,12-16,18-19,25H,8-9,11,17,20-21H2,(H,32,33).
What are the key properties of 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione has a molecular weight of 519.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione is sourced from PubChem (CID 11685018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).