(5Z,8S)-2,2-dimethyl-5-(phenylmethylidene)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 192467
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: N12C(c3c(C[C@H]1C(=O)N/C(=C\c1ccccc1)/C2=O)c1c([nH]3)cccc1)(C)C
• Canonical SMILES: O=C1N/C(=C\c2ccccc2)/C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H21N3O2/c1-23(2)20-16(15-10-6-7-11-17(15)24-20)13-19-21(27)25-18(22(28)26(19)23)12-14-8-4-3-5-9-14/h3-12,19,24H,13H2,1-2H3,(H,25,27)/b18-12-/t19-/m0/s1
• InChIKey: HAUDLZPBECEVBO-OVCORXIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8S)-2,2-dimethyl-5-(phenylmethylidene)-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: (5Z,8S)-2,2-dimethyl-5-(phenylmethylidene)-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: 164248377
• PubChem CID: 5576432

CALCULATED PROPERTIES

• Acid pKa: 11.769283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8330603
• LogD (pH = 7.4): 2.833049
• Log P: 2.8330655
• Molar Refractivity: 108.8736 cm^3
• Polarizability: 42.503143 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds