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

• ChemBase ID: 194145
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(Cl)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Clc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H18ClN3O2/c22-14-7-5-13(6-8-14)10-24-12-20(26)25-11-18-16(9-19(25)21(24)27)15-3-1-2-4-17(15)23-18/h1-8,19,23H,9-12H2/t19-/m0/s1
• InChIKey: ROGMKDFSAPPSLO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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: 164250055
• PubChem CID: 7082759

CALCULATED PROPERTIES

• Acid pKa: 15.3583555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5603845
• LogD (pH = 7.4): 2.5603845
• Log P: 2.5603845
• Molar Refractivity: 103.4493 cm^3
• Polarizability: 40.82487 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds