methyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

• ChemBase ID: 191611
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)Cc1ccccc1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C20H16N4O3/c1-27-20(26)14-11-15-18(22-16-9-5-6-10-23(16)19(15)25)24(17(14)21)12-13-7-3-2-4-8-13/h2-11,21H,12H2,1H3
• InChIKey: XKBLEIIGAXJZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• IUPAC Traditional name: methyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Database IDs

• PubChem SID: 164247521
• PubChem CID: 3775483

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.116771
• LogD (pH = 7.4): 2.1179943
• Log P: 2.11801
• Molar Refractivity: 122.2057 cm^3
• Polarizability: 37.53052 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds