(2R)-2-methyl-4-[(E)-(phenylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 196723
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccccc1)C
• Canonical SMILES: O=C1CN(/N=C/c2ccccc2)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-22-20-17(16-9-5-6-10-18(16)24-20)11-12-25(22)19(27)14-26(21(22)28)23-13-15-7-3-2-4-8-15/h2-10,13,24H,11-12,14H2,1H3/b23-13+/t22-/m1/s1
• InChIKey: BRKNRZIWGPCWRN-IGPUNGKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-(phenylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2R)-2-methyl-4-[(E)-(phenylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164252633
• PubChem CID: 9692058

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.580123
• LogD (pH = 7.4): 2.580204
• Log P: 2.5802052
• Molar Refractivity: 106.9476 cm^3
• Polarizability: 41.529865 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds