(8S)-6-[2-(4-fluorophenyl)ethyl]-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: 203384
• Molecular Formular: C28H23FN4O4
• Molecular Mass: 498.5050232
• Monoisotopic Mass: 498.17033346
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(F)cc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C28H23FN4O4/c29-19-10-8-17(9-11-19)12-13-31-16-25(34)32-24(28(31)35)15-22-21-6-1-2-7-23(21)30-26(22)27(32)18-4-3-5-20(14-18)33(36)37/h1-11,14,24,27,30H,12-13,15-16H2/t24-,27?/m0/s1
• InChIKey: VDEAFHDCXYFXOS-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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: 164259294
• PubChem CID: 16400710

CALCULATED PROPERTIES

• Acid pKa: 15.169916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1119275
• LogD (pH = 7.4): 4.1119275
• Log P: 4.1119275
• Molar Refractivity: 135.2234 cm^3
• Polarizability: 51.917587 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds