(8S)-6-[(E)-[(2-chloro-6-fluorophenyl)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: 199082
• Molecular Formular: C23H20ClFN4O2
• Molecular Mass: 438.8819032
• Monoisotopic Mass: 438.1258818
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1c(F)cccc1Cl)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2c(F)cccc2Cl)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H20ClFN4O2/c1-23(2)21-14(13-6-3-4-9-18(13)27-21)10-19-22(31)28(12-20(30)29(19)23)26-11-15-16(24)7-5-8-17(15)25/h3-9,11,19,27H,10,12H2,1-2H3/b26-11+/t19-/m0/s1
• InChIKey: GWPMRMOSZQDYGC-PBWVZGNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2-chloro-6-fluorophenyl)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)-[(2-chloro-6-fluorophenyl)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: 164254992
• PubChem CID: 16399324

CALCULATED PROPERTIES

• Acid pKa: 15.111777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.591336
• LogD (pH = 7.4): 3.5913374
• Log P: 3.5913374
• Molar Refractivity: 116.3125 cm^3
• Polarizability: 44.919937 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