11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one

C36H43ClN4O4 — CID 173382991

About 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one (PubChem CID 173382991) has the molecular formula C36H43ClN4O4 and a molecular weight of 631.22 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one
• PubChem CID: 173382991
• Molecular Formula: C36H43ClN4O4
• Molecular Weight: 631.22 g/mol
• Exact Mass: 630.30
• IUPAC Name: 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one
• SMILES: O=C1c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1CCONCCN1CCOCC1
• InChI: InChI=1S/C36H43ClN4O4/c37-29-13-11-28(12-14-29)36(43)15-19-39(20-16-36)18-5-9-30-31-6-1-2-8-33(31)35(42)41(34-10-4-3-7-32(30)34)24-27-45-38-17-21-40-22-25-44-26-23-40/h1-4,6-14,38,43H,5,15-27H2
• InChIKey: TWTQLGDJFLTODK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.22
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one?

The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one (CID 173382991) is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one.

What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one?

The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one is O=C1c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2N1CCONCCN1CCOCC1.

What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one?

The InChIKey is TWTQLGDJFLTODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN4O4/c37-29-13-11-28(12-14-29)36(43)15-19-39(20-16-36)18-5-9-30-31-6-1-2-8-33(31)35(42)41(34-10-4-3-7-32(30)34)24-27-45-38-17-21-40-22-25-44-26-23-40/h1-4,6-14,38,43H,5,15-27H2.

What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one?

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one has a molecular weight of 631.22 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one is sourced from PubChem (CID 173382991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).