5-[(3aR,4S)-2-bromo-8-oxo-3aH,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-yl]-2-amino-4H-imidazol-4-one

• ChemBase ID: 2659
• Molecular Formular: C11H10BrN5O2
• Molecular Mass: 324.1334
• Monoisotopic Mass: 323.00178659
• SMILES: BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=NC1=O)N
• Canonical SMILES: BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=NC1=O)N
• InChI: InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
• InChIKey: QPCBNXNDVYOBIP-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4S)-2-bromo-8-oxo-3aH,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-yl]-2-amino-4H-imidazol-4-one
• IUPAC Traditional name: @hymenialdisine
• Synonyms: Hymenialdisine

Database IDs

• PubChem SID: 160966108; 46506233
• PubChem CID: 17754027

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0961046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.045918863
• LogD (pH = 7.4): -0.42204943
• Log P: 0.056977075
• Molar Refractivity: 80.3308 cm^3
• Polarizability: 26.18592 Å^3
• Polar Surface Area: 109.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.29
• LOG S: -3.3
• Solubility (Water): 1.63e-01 g/l

DETAILS

DrugBank - DB02950

Drug information: experimental