12-(2-chloro-6-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 212154
• Molecular Formular: C24H16ClFN2O
• Molecular Mass: 402.8480432
• Monoisotopic Mass: 402.09351904
• SMILES: N12C(c3c(C(C2)c2c(F)cccc2Cl)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: Fc1cccc(c1C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3)Cl
• InChI: InChI=1S/C24H16ClFN2O/c25-17-9-5-10-18(26)21(17)16-12-28-23(13-6-1-2-7-14(13)24(28)29)22-20(16)15-8-3-4-11-19(15)27-22/h1-11,16,23,27H,12H2
• InChIKey: QEWBYTGHNMAEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(2-chloro-6-fluorophenyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 12-(2-chloro-6-fluorophenyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164268064
• PubChem CID: 4964287

CALCULATED PROPERTIES

• Acid pKa: 14.039136
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.110881
• LogD (pH = 7.4): 5.110881
• Log P: 5.110881
• Molar Refractivity: 111.6286 cm^3
• Polarizability: 43.119087 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds