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

• ChemBase ID: 204946
• Molecular Formular: C27H22N4O4
• Molecular Mass: 466.48798
• Monoisotopic Mass: 466.1641052
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccccc2)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)[C@H]2N1C(c1ccc(cc1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H22N4O4/c32-24-16-29(15-17-6-2-1-3-7-17)27(33)23-14-21-20-8-4-5-9-22(20)28-25(21)26(30(23)24)18-10-12-19(13-11-18)31(34)35/h1-13,23,26,28H,14-16H2/t23-,26?/m0/s1
• InChIKey: ZDVAZLFWZPVTQD-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-2-(4-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-benzyl-2-(4-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: 164260856
• PubChem CID: 16401257

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6805642
• LogD (pH = 7.4): 3.6805642
• Log P: 3.6805642
• Molar Refractivity: 130.252 cm^3
• Polarizability: 50.409184 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds