(8R)-6-[(E)-[(3-phenoxyphenyl)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: 196226
• Molecular Formular: C27H22N4O3
• Molecular Mass: 450.48858
• Monoisotopic Mass: 450.16919058
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1cc(Oc3ccccc3)ccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2cccc(c2)Oc2ccccc2)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N4O3/c32-26-17-31(28-15-18-7-6-10-20(13-18)34-19-8-2-1-3-9-19)27(33)25-14-22-21-11-4-5-12-23(21)29-24(22)16-30(25)26/h1-13,15,25,29H,14,16-17H2/b28-15+/t25-/m1/s1
• InChIKey: QPOLKXBOBXYNAW-HIWKEIFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(3-phenoxyphenyl)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)-[(3-phenoxyphenyl)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: 164252136
• PubChem CID: 6876012

CALCULATED PROPERTIES

• Acid pKa: 15.228612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6476872
• LogD (pH = 7.4): 3.6477258
• Log P: 3.6477265
• Molar Refractivity: 128.4751 cm^3
• Polarizability: 50.018482 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds