bis(3-amino-9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one); oxalic acid

• ChemBase ID: 100102
• Molecular Formular: C22H24F2N4O6
• Molecular Mass: 478.4459664
• Monoisotopic Mass: 478.16639095
• SMILES: N1c2c(cccc2F)CCC(C1=O)N.N1c2c(cccc2F)CCC(C1=O)N.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1Nc2c(CCC1N)cccc2F.O=C1Nc2c(CCC1N)cccc2F
• InChI: InChI=1S/2C10H11FN2O.C2H2O4/c2*11-7-3-1-2-6-4-5-8(12)10(14)13-9(6)7;3-1(4)2(5)6/h2*1-3,8H,4-5,12H2,(H,13,14);(H,3,4)(H,5,6)
• InChIKey: IWKHIIODCXGZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-amino-9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one); oxalic acid
• IUPAC Traditional name: bis(3-amino-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one); oxalic acid
• Synonyms: 3-Amino-4,5-dihydro-9-fluoro-1H-benzo[b]azepin-2(3H)-one hemioxalate

Database IDs

• PubChem SID: 162105320
• PubChem CID: 45933773

CALCULATED PROPERTIES

• Acid pKa: 11.351579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4550515
• LogD (pH = 7.4): 0.20444135
• Log P: 1.1259418
• Molar Refractivity: 52.153 cm^3
• Polarizability: 19.369915 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant