1-(4-fluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1,4-dihydropyridazine-3-carboxamide

• ChemBase ID: 222632
• Molecular Formular: C23H21FN4O5
• Molecular Mass: 452.4350432
• Monoisotopic Mass: 452.14959801
• SMILES: n1c(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(=O)ccn1c1ccc(cc1)F
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1nn(ccc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O5/c1-27-9-7-15-16(11-27)20(31-2)22-21(32-12-33-22)18(15)25-23(30)19-17(29)8-10-28(26-19)14-5-3-13(24)4-6-14/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,25,30)
• InChIKey: VRCUQZPISBRNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1,4-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxopyridazine-3-carboxamide

Database IDs

• PubChem SID: 164278542
• PubChem CID: 39378315

CALCULATED PROPERTIES

• Acid pKa: 11.137878
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.750071
• LogD (pH = 7.4): 3.3554394
• Log P: 3.3726509
• Molar Refractivity: 129.8189 cm^3
• Polarizability: 44.114536 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds