1-[3-(3-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 569321
• Molecular Formular: C24H22FN3O2
• Molecular Mass: 403.4487832
• Monoisotopic Mass: 403.16960518
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H22FN3O2/c25-22-8-2-6-20(15-22)19-5-1-7-21(14-19)24(30)27-11-9-23(29)28(13-12-27)17-18-4-3-10-26-16-18/h1-8,10,14-16H,9,11-13,17H2
• InChIKey: IEAJHLNXJATOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-[(3'-fluoro-3-biphenylyl)carbonyl]-4-(3-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6795728
• LogD (pH = 7.4): 2.7508373
• Log P: 2.7518468
• Molar Refractivity: 113.1687 cm^3
• Polarizability: 43.973152 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -3.48
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4