3-amino-7-fluoro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285608
• Molecular Formular: C11H10FN3O
• Molecular Mass: 219.2150032
• Monoisotopic Mass: 219.08079018
• SMILES: n12c(nc3c(c1=O)cc(cc3)F)C(CC2)N
• Canonical SMILES: Fc1ccc2c(c1)c(=O)n1c(n2)C(CC1)N
• InChI: InChI=1S/C11H10FN3O/c12-6-1-2-9-7(5-6)11(16)15-4-3-8(13)10(15)14-9/h1-2,5,8H,3-4,13H2
• InChIKey: MXGZGLAPRYAQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-fluoro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-amino-7-fluoro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-amino-7-fluoro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602576
• PubChem SID: 180671139
• PubChem CID: 73994723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.115628
• LogD (pH = 7.4): -0.4238414
• Log P: 0.31607974
• Molar Refractivity: 58.5044 cm^3
• Polarizability: 21.020761 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.33

Product Information

• Purity: 95%