5-[(2,4-dichlorophenyl)methoxy]-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: 216846
• Molecular Formular: C25H14Cl2N2O2
• Molecular Mass: 445.29686
• Monoisotopic Mass: 444.04323306
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1c(cc(cc1)Cl)Cl)ccn4)cccc3
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H14Cl2N2O2/c26-15-6-5-14(21(27)11-15)13-31-16-7-8-22-20(12-16)18-9-10-28-23-17-3-1-2-4-19(17)25(30)29(22)24(18)23/h1-12H,13H2
• InChIKey: HDNPCOUAGQCZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dichlorophenyl)methoxy]-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-[(2,4-dichlorophenyl)methoxy]-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: 164272756
• PubChem CID: 16407033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.879028
• LogD (pH = 7.4): 5.881881
• Log P: 5.881918
• Molar Refractivity: 120.6477 cm^3
• Polarizability: 50.12854 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds