(15S)-13-(3-chlorophenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 192996
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C21H18ClN3O2/c1-21(2)18-15(14-8-3-4-9-16(14)23-18)11-17-19(26)24(20(27)25(17)21)13-7-5-6-12(22)10-13/h3-10,17,23H,11H2,1-2H3/t17-/m0/s1
• InChIKey: SXQILTOPBMTPJS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(3-chlorophenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(3-chlorophenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164248906
• PubChem CID: 1792445

CALCULATED PROPERTIES

• Acid pKa: 12.936691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9513674
• LogD (pH = 7.4): 3.9513662
• Log P: 3.9513676
• Molar Refractivity: 103.1104 cm^3
• Polarizability: 40.81144 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds