(8R)-6-[(E)-(phenylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195976
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1ccccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccccc2)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c26-20-13-25(22-11-14-6-2-1-3-7-14)21(27)19-10-16-15-8-4-5-9-17(15)23-18(16)12-24(19)20/h1-9,11,19,23H,10,12-13H2/b22-11+/t19-/m1/s1
• InChIKey: LQDLFBOPTPCJRW-AZHVYHFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-(phenylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8R)-6-[(E)-(phenylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164251886
• PubChem CID: 6875995

CALCULATED PROPERTIES

• Acid pKa: 15.228617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.147359
• LogD (pH = 7.4): 2.1474383
• Log P: 2.1474392
• Molar Refractivity: 102.2343 cm^3
• Polarizability: 39.687702 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