(2E,9Z)-9-[(dimethylamino)methylidene]-2-[(4-fluorophenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one

• ChemBase ID: 232455
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: C12=N/C(=C/c3ccc(F)cc3)/C(=O)N1CCCC/C/2=C/N(C)C
• Canonical SMILES: CN(/C=C\1/CCCCN2C1=N/C(=C/c1ccc(cc1)F)/C2=O)C
• InChI: InChI=1S/C18H20FN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/b14-12-,16-11+
• InChIKey: QLWOZEGNFKTPGH-ZXKCGDDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,9Z)-9-[(dimethylamino)methylidene]-2-[(4-fluorophenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• IUPAC Traditional name: (2E,9Z)-9-[(dimethylamino)methylidene]-2-[(4-fluorophenyl)methylidene]-5H,6H,7H,8H-imidazo[1,2-a]azepin-3-one
• Synonyms: 9-Dimethylaminomethylene-2-(4-fluoro-benzylidene)-2,5,6,7,8,9-hexahydro-imidazo[1,2-a]azepin-3-one

Database IDs

• MDL Number: MFCD04621543
• PubChem SID: 164288365
• PubChem CID: 2393636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7983943
• LogD (pH = 7.4): 2.3144135
• Log P: 2.5455706
• Molar Refractivity: 90.4007 cm^3
• Polarizability: 33.28304 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%