5-[(2,6-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: 217534
• Molecular Formular: C25H14Cl2N2O2
• Molecular Mass: 445.29686
• Monoisotopic Mass: 444.04323306
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1c(Cl)cccc1Cl)ccn4)cccc3
• Canonical SMILES: Clc1cccc(c1COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)Cl
• InChI: InChI=1S/C25H14Cl2N2O2/c26-20-6-3-7-21(27)19(20)13-31-14-8-9-22-18(12-14)16-10-11-28-23-15-4-1-2-5-17(15)25(30)29(22)24(16)23/h1-12H,13H2
• InChIKey: HJMRHYPUXJOWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,6-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-[(2,6-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: 164273444
• PubChem CID: 16407542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8790283
• LogD (pH = 7.4): 5.881881
• Log P: 5.881918
• Molar Refractivity: 120.6477 cm^3
• Polarizability: 50.13495 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