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

• ChemBase ID: 197899
• Molecular Formular: C21H16ClFN4O2
• Molecular Mass: 410.8287432
• Monoisotopic Mass: 410.09458167
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c(Cl)cccc1F)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2c(F)cccc2Cl)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H16ClFN4O2/c22-15-5-3-6-16(23)14(15)9-24-27-11-20(28)26-10-18-13(8-19(26)21(27)29)12-4-1-2-7-17(12)25-18/h1-7,9,19,25H,8,10-11H2/b24-9+/t19-/m0/s1
• InChIKey: QXKVJIYGCXRHBQ-TVLIKWEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2-chloro-6-fluorophenyl)methylidene]amino]-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]-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: 164253809
• PubChem CID: 6876062

CALCULATED PROPERTIES

• Acid pKa: 15.228419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8941848
• LogD (pH = 7.4): 2.8941858
• Log P: 2.8941858
• Molar Refractivity: 107.2555 cm^3
• Polarizability: 41.24953 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