5-chloro-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: 217886
• Molecular Formular: C18H9ClN2O
• Molecular Mass: 304.72986
• Monoisotopic Mass: 304.0403406
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)Cl)ccn4)cccc3
• Canonical SMILES: Clc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C18H9ClN2O/c19-10-5-6-15-14(9-10)12-7-8-20-16-11-3-1-2-4-13(11)18(22)21(15)17(12)16/h1-9H
• InChIKey: PBHLWCFFHUHLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-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: 5-chloro-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: 164273796
• PubChem CID: 16407875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7095144
• LogD (pH = 7.4): 3.7110517
• Log P: 3.7110713
• Molar Refractivity: 84.7671 cm^3
• Polarizability: 36.223156 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds