12-(2-chlorophenyl)-6,7-dimethoxy-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: 210978
• Molecular Formular: C26H21ClN2O3
• Molecular Mass: 444.90954
• Monoisotopic Mass: 444.12407022
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2c(Cl)cccc2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C26H21ClN2O3/c1-31-20-12-11-16-22(25(20)32-2)26(30)29-13-17(14-7-3-5-9-18(14)27)21-15-8-4-6-10-19(15)28-23(21)24(16)29/h3-12,17,24,28H,13H2,1-2H3
• InChIKey: AJRXQQMYPFLZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(2-chlorophenyl)-6,7-dimethoxy-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-chlorophenyl)-6,7-dimethoxy-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: 164266888
• PubChem CID: 4837261

CALCULATED PROPERTIES

• Acid pKa: 14.02554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6528363
• LogD (pH = 7.4): 4.6528363
• Log P: 4.6528363
• Molar Refractivity: 124.3386 cm^3
• Polarizability: 48.505604 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds