9-(2-chloro-6-fluorophenyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217525
• Molecular Formular: C24H12ClFN2O
• Molecular Mass: 398.8162832
• Monoisotopic Mass: 398.06221891
• SMILES: n12c(=O)c3c(c4c1c(c(c1c(Cl)cccc1F)cn4)c1c2cccc1)cccc3
• Canonical SMILES: Fc1cccc(c1c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1)Cl
• InChI: InChI=1S/C24H12ClFN2O/c25-17-9-5-10-18(26)21(17)16-12-27-22-13-6-1-2-7-14(13)24(29)28-19-11-4-3-8-15(19)20(16)23(22)28/h1-12H
• InChIKey: KVXNXNVAZOVMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chloro-6-fluorophenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-(2-chloro-6-fluorophenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273435
• PubChem CID: 8016807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5009904
• LogD (pH = 7.4): 5.5009985
• Log P: 5.5009985
• Molar Refractivity: 110.1197 cm^3
• Polarizability: 46.85041 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds