2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide

C29H28N6O3 — CID 91164591

About 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide

2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide (PubChem CID 91164591) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide
• PubChem CID: 91164591
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide
• SMILES: [C-]#[N+]C(C#N)/C(=N\C1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1
• InChI: InChI=1S/C29H28N6O3/c1-19-15-21-16-22(10-12-26(21)38-19)32-28(24(17-30)31-2)33-23-11-9-20-7-3-4-8-25(20)35(29(23)37)18-27(36)34-13-5-6-14-34/h3-4,7-8,10,12,15-16,23-24H,5-6,9,11,13-14,18H2,1H3,(H,32,33)
• InChIKey: HHEFIDTUUMEGIO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide?

The IUPAC name of 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide (CID 91164591) is 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide.

What is the SMILES notation for 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide?

The canonical SMILES for 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide is [C-]#[N+]C(C#N)/C(=N\C1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1.

What is the InChIKey of 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide?

The InChIKey is HHEFIDTUUMEGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-19-15-21-16-22(10-12-26(21)38-19)32-28(24(17-30)31-2)33-23-11-9-20-7-3-4-8-25(20)35(29(23)37)18-27(36)34-13-5-6-14-34/h3-4,7-8,10,12,15-16,23-24H,5-6,9,11,13-14,18H2,1H3,(H,32,33).

What are the key properties of 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide?

2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide has a molecular weight of 508.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide is sourced from PubChem (CID 91164591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).