N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine

C28H32ClN3O2 — CID 69199727

About N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine

N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine (PubChem CID 69199727) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine.

Molecular Properties

• Compound Name: N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine
• PubChem CID: 69199727
• Molecular Formula: C28H32ClN3O2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine
• SMILES: CN(CCc1ccc(N2CCOCC2)cc1)CCN1c2cc(Cl)ccc2COc2ccccc21
• InChI: InChI=1S/C28H32ClN3O2/c1-30(13-12-22-6-10-25(11-7-22)31-16-18-33-19-17-31)14-15-32-26-4-2-3-5-28(26)34-21-23-8-9-24(29)20-27(23)32/h2-11,20H,12-19,21H2,1H3
• InChIKey: WEEWSOMMPPONPG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine?

The IUPAC name of N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine (CID 69199727) is N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine.

What is the SMILES notation for N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine?

The canonical SMILES for N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine is CN(CCc1ccc(N2CCOCC2)cc1)CCN1c2cc(Cl)ccc2COc2ccccc21.

What is the InChIKey of N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine?

The InChIKey is WEEWSOMMPPONPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-30(13-12-22-6-10-25(11-7-22)31-16-18-33-19-17-31)14-15-32-26-4-2-3-5-28(26)34-21-23-8-9-24(29)20-27(23)32/h2-11,20H,12-19,21H2,1H3.

What are the key properties of N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine?

N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine has a molecular weight of 478.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl]-N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine is sourced from PubChem (CID 69199727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).