ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate

C26H30FN5O4 — CID 129058496

About ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate

ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate (PubChem CID 129058496) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
• PubChem CID: 129058496
• Molecular Formula: C26H30FN5O4
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.23
• IUPAC Name: ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate
• SMILES: CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(/N=N/N)C1
• InChI: InChI=1S/C26H30FN5O4/c1-3-10-32(11-5-12-33)25(34)20-13-19-7-6-18(15-23(19)29-24(16-20)30-31-28)17-8-9-21(22(27)14-17)26(35)36-4-2/h6-9,13-15,33H,3-5,10-12,16H2,1-2H3,(H2,28,29,30)
• InChIKey: GNJHPGGSGOPYLZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 129.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?

The IUPAC name of ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate (CID 129058496) is ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate.

What is the SMILES notation for ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?

The canonical SMILES for ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)c(F)c3)cc2N=C(/N=N/N)C1.

What is the InChIKey of ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?

The InChIKey is GNJHPGGSGOPYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-3-10-32(11-5-12-33)25(34)20-13-19-7-6-18(15-23(19)29-24(16-20)30-31-28)17-8-9-21(22(27)14-17)26(35)36-4-2/h6-9,13-15,33H,3-5,10-12,16H2,1-2H3,(H2,28,29,30).

What are the key properties of ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate?

ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate has a molecular weight of 495.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(aminodiazenyl)-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]-2-fluorobenzoate is sourced from PubChem (CID 129058496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).