(8S)-6-methyl-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: 196412
• Molecular Formular: C21H18N4O4
• Molecular Mass: 390.39202
• Monoisotopic Mass: 390.13280508
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(C)CC(=O)N2[C@H]1Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O4/c1-23-11-18(26)24-17(21(23)27)10-15-14-7-2-3-8-16(14)22-19(15)20(24)12-5-4-6-13(9-12)25(28)29/h2-9,17,20,22H,10-11H2,1H3/t17-,20?/m0/s1
• InChIKey: ZNANMCXUAVZKKP-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-methyl-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-methyl-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: 164252322
• PubChem CID: 16398776

CALCULATED PROPERTIES

• Acid pKa: 15.169927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.956091
• LogD (pH = 7.4): 1.956091
• Log P: 1.956091
• Molar Refractivity: 105.6394 cm^3
• Polarizability: 40.82741 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds