1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride

C26H24Cl2N4O2 — CID 157406588

About 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride

1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride (PubChem CID 157406588) has the molecular formula C26H24Cl2N4O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride
• PubChem CID: 157406588
• Molecular Formula: C26H24Cl2N4O2
• Molecular Weight: 496.42 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride
• SMILES: Cl.Nc1ccccc1C(=O)Cc1cnccc1Cl.O=C1Cc2cnccc2Nc2ccccc21.[H][2H]
• InChI: InChI=1S/C13H11ClN2O.C13H10N2O.ClH.H2/c14-11-5-6-16-8-9(11)7-13(17)10-3-1-2-4-12(10)15;16-13-7-9-8-14-6-5-11(9)15-12-4-2-1-3-10(12)13;;/h1-6,8H,7,15H2;1-6,8,15H,7H2;2*1H/i;;;1+1
• InChIKey: NHZKHQQPWSDEAW-SGNQUONSSA-N
• XLogP: 5.97
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride?

The IUPAC name of 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride (CID 157406588) is 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride.

What is the SMILES notation for 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride?

The canonical SMILES for 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride is Cl.Nc1ccccc1C(=O)Cc1cnccc1Cl.O=C1Cc2cnccc2Nc2ccccc21.[H][2H].

What is the InChIKey of 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride?

The InChIKey is NHZKHQQPWSDEAW-SGNQUONSSA-N. The full InChI is InChI=1S/C13H11ClN2O.C13H10N2O.ClH.H2/c14-11-5-6-16-8-9(11)7-13(17)10-3-1-2-4-12(10)15;16-13-7-9-8-14-6-5-11(9)15-12-4-2-1-3-10(12)13;;/h1-6,8H,7,15H2;1-6,8,15H,7H2;2*1H/i;;;1+1.

What are the key properties of 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride?

1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride has a molecular weight of 496.42 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminophenyl)-2-(4-chloro-3-pyridinyl)ethanone;deuterium monohydride;5,11-dihydropyrido[4,3-b][1]benzazepin-6-one;hydrochloride is sourced from PubChem (CID 157406588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).