(8S)-6-[(E)-[(3-bromophenyl)methylidene]amino]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199972
• Molecular Formular: C23H21BrN4O2
• Molecular Mass: 465.34244
• Monoisotopic Mass: 464.08478793
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1cc(Br)ccc1)c1c([nH]2)cccc1
• Canonical SMILES: Brc1cccc(c1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H21BrN4O2/c1-23(2)21-17(16-8-3-4-9-18(16)26-21)11-19-22(30)27(13-20(29)28(19)23)25-12-14-6-5-7-15(24)10-14/h3-10,12,19,26H,11,13H2,1-2H3/b25-12+/t19-/m0/s1
• InChIKey: SAHJHYWZQWBHEE-BPDXMKQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(3-bromophenyl)methylidene]amino]-2,2-dimethyl-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-[(E)-[(3-bromophenyl)methylidene]amino]-2,2-dimethyl-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: 164255882
• PubChem CID: 16399525

CALCULATED PROPERTIES

• Acid pKa: 15.111934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6133153
• LogD (pH = 7.4): 3.6133432
• Log P: 3.6133435
• Molar Refractivity: 118.9141 cm^3
• Polarizability: 46.06254 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds