1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 355174
• Molecular Formular: C24H28FN3O3
• Molecular Mass: 425.4958232
• Monoisotopic Mass: 425.21146999
• SMILES: N1(C(=O)Cc2c(F)cccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN3O3/c1-18(29)27-10-8-26(9-11-27)16-19-6-7-23-21(14-19)17-28(12-13-31-23)24(30)15-20-4-2-3-5-22(20)25/h2-7,14H,8-13,15-17H2,1H3
• InChIKey: LLYUNTUFGDFDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(2-fluorophenyl)ethanone
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2-fluorophenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6459508
• LogD (pH = 7.4): 1.736754
• Log P: 1.8047931
• Molar Refractivity: 117.1684 cm^3
• Polarizability: 44.841053 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -1.76
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4