8-fluoro-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 723572
• Molecular Formular: C18H17FN6O2
• Molecular Mass: 368.3649832
• Monoisotopic Mass: 368.13970203
• SMILES: c1(c2n(c3cc4c(OCC(=O)N4)c(c3)F)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H17FN6O2/c19-13-6-11(7-14-17(13)27-10-16(26)22-14)24-5-3-21-18(24)15-8-12-9-20-2-1-4-25(12)23-15/h3,5-8,20H,1-2,4,9-10H2,(H,22,26)
• InChIKey: KVVINVYDAOSPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-fluoro-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 8-fluoro-6-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.289418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1720479
• LogD (pH = 7.4): -0.5820835
• Log P: 0.8657457
• Molar Refractivity: 128.6448 cm^3
• Polarizability: 37.098717 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.27
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 2