3-chloro-4-{4-[4-(pyridin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]butyl}-4,5-dihydro-1,4-benzoxazepin-5-one

• ChemBase ID: 128979
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: C1CN(CC=C1c1ccccn1)CCCCN1C(=COc2ccccc2C1=O)Cl
• Canonical SMILES: ClC1=COc2c(C(=O)N1CCCCN1CCC(=CC1)c1ccccn1)cccc2
• InChI: InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2
• InChIKey: URMTUEWUIGOJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{4-[4-(pyridin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]butyl}-4,5-dihydro-1,4-benzoxazepin-5-one
• IUPAC Traditional name: piclozotan
• Synonyms: Piclozotan

Database IDs

• CAS Number: 182415-09-4
• PubChem SID: 162223281
• PubChem CID: 9801640
• Unique Ingredient Identifier: FQE44HS7AH
• Wikipedia Title: Piclozotan

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8830795
• LogD (pH = 7.4): 2.6387053
• Log P: 3.7519133
• Molar Refractivity: 126.1336 cm^3
• Polarizability: 44.281826 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled