(8R)-6-[(E)-[(5-methylfuran-2-yl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196429
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1oc(cc1)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(o2)C)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c1-12-6-7-13(27-12)9-21-24-11-19(25)23-10-17-15(8-18(23)20(24)26)14-4-2-3-5-16(14)22-17/h2-7,9,18,22H,8,10-11H2,1H3/b21-9+/t18-/m1/s1
• InChIKey: PFZLLSOPANBJJG-ITUSYWRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(5-methylfuran-2-yl)methylidene]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)-[(5-methylfuran-2-yl)methylidene]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: 164252339
• PubChem CID: 6876032

CALCULATED PROPERTIES

• Acid pKa: 15.2273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4072466
• LogD (pH = 7.4): 1.4072472
• Log P: 1.4072472
• Molar Refractivity: 99.7749 cm^3
• Polarizability: 38.323383 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