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

• ChemBase ID: 198178
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1occc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(/N=C/c2ccco2)C(=O)[C@@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C19H16N4O3/c24-18-11-23(20-9-12-4-3-7-26-12)19(25)17-8-14-13-5-1-2-6-15(13)21-16(14)10-22(17)18/h1-7,9,17,21H,8,10-11H2/b20-9+/t17-/m1/s1
• InChIKey: RQYWIUHDNQFNRB-BSNPHMGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-(furan-2-ylmethylidene)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)-(furan-2-ylmethylidene)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: 164254088
• PubChem CID: 9557380

CALCULATED PROPERTIES

• Acid pKa: 15.2273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2076855
• LogD (pH = 7.4): 1.2076858
• Log P: 1.207686
• Molar Refractivity: 94.6252 cm^3
• Polarizability: 36.559864 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds