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

• ChemBase ID: 197490
• Molecular Formular: C25H20N4O5
• Molecular Mass: 456.4501
• Monoisotopic Mass: 456.14336976
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1occc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H20N4O5/c30-22-14-27(13-17-7-4-10-34-17)25(31)21-12-19-18-8-1-2-9-20(18)26-23(19)24(28(21)22)15-5-3-6-16(11-15)29(32)33/h1-11,21,24,26H,12-14H2/t21-,24?/m0/s1
• InChIKey: KVKFLNQBCBCLRO-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(furan-2-ylmethyl)-2-(3-nitrophenyl)-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-(furan-2-ylmethyl)-2-(3-nitrophenyl)-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: 164253400
• PubChem CID: 16398980

CALCULATED PROPERTIES

• Acid pKa: 15.169898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7408109
• LogD (pH = 7.4): 2.7408109
• Log P: 2.7408109
• Molar Refractivity: 122.6429 cm^3
• Polarizability: 47.29151 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds