methyl 3-[12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

• ChemBase ID: 129244
• Molecular Formular: C21H19BrN4O2
• Molecular Mass: 439.30516
• Monoisotopic Mass: 438.06913787
• SMILES: c1cccnc1C1=NC(CCC(=O)OC)c2ncc(C)n2c2ccc(cc12)Br
• Canonical SMILES: COC(=O)CCC1N=C(c2ccccn2)c2c(n3c1ncc3C)ccc(c2)Br
• InChI: InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
• InChIKey: CYHWMBVXXDIZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate
• IUPAC Traditional name: remimazolam
• Synonyms: Remimazolam

Database IDs

• CAS Number: 308242-62-8
• PubChem SID: 162223538
• PubChem CID: 57504764; 9824461
• Unique Ingredient Identifier: 7V4A8U16MB
• Wikipedia Title: Remimazolam

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4382
• LogD (pH = 7.4): 2.9720204
• Log P: 2.9878
• Molar Refractivity: 119.7143 cm^3
• Polarizability: 42.39436 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true