6-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 692043
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: N1(C(CN(c2ncc(C#N)cc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-15(2)19-14-25(20-8-5-17(11-23)12-24-20)10-9-21(27)26(19)13-16-3-6-18(22)7-4-16/h3-8,12,15,19H,9-10,13-14H2,1-2H3
• InChIKey: LXPNEPISFMVTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6688519
• LogD (pH = 7.4): 3.6692913
• Log P: 3.669297
• Molar Refractivity: 103.0388 cm^3
• Polarizability: 38.70641 Å^3
• Polar Surface Area: 60.23 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: 3.33
• LOG S: -4.98
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4