(8S)-6-[(E)-(2-phenylethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197350
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/Cc1ccccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/Cc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c27-21-14-26(23-11-10-15-6-2-1-3-7-15)22(28)20-12-17-16-8-4-5-9-18(16)24-19(17)13-25(20)21/h1-9,11,20,24H,10,12-14H2/b23-11+/t20-/m0/s1
• InChIKey: RKFAURMVJJNZPN-BLXMRYOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-(2-phenylethylidene)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: (8S)-6-[(E)-(2-phenylethylidene)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: 164253260
• PubChem CID: 16398944

CALCULATED PROPERTIES

• Acid pKa: 15.231029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9139742
• LogD (pH = 7.4): 1.9140677
• Log P: 1.9140689
• Molar Refractivity: 106.0325 cm^3
• Polarizability: 41.54154 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds