5-fluoro-1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 5422
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1cc2c(c(c1)F)c(=O)[nH]c(=O)n2CCCCN1CCC(=CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1CCCCN1CCC(=CC1)c1ccccc1)cccc2F
• InChI: InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)
• InChIKey: PNPFDRCIGCUCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 5-fluoro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-3H-quinazoline-2,4-dione
• Synonyms: 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE

Database IDs

• PubChem SID: 160968850; 99444258
• PubChem CID: 448890

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.362513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30876768
• LogD (pH = 7.4): 1.8939395
• Log P: 2.9637914
• Molar Refractivity: 112.1191 cm^3
• Polarizability: 41.92138 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.66
• LOG S: -4.2
• Solubility (Water): 2.49e-02 g/l

DETAILS

DrugBank - DB07787

Drug information: experimental