7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(14),4(9),5,7,15,20-hexaen-10-one

• ChemBase ID: 128034
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: COc1c(OC)c2c(cc1)C1Cc3c(CCN1C2=O)cc1OCOc1c3
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2Cc2c(CC1)cc1c(c2)OCO1
• InChI: InChI=1S/C20H19NO5/c1-23-15-4-3-13-14-7-12-9-17-16(25-10-26-17)8-11(12)5-6-21(14)20(22)18(13)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3
• InChIKey: GIVXYHGHGFITPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.0^3,^1^1.0^4,^9.0^1^6,^2^0]henicosa-1(14),4(9),5,7,15,20-hexaen-10-one
• IUPAC Traditional name: lennoxamine
• Synonyms: Lennoxamine

Database IDs

• CAS Number: 95530-38-4
• PubChem SID: 162222350
• PubChem CID: 10926251
• Chemspider ID: 9101496
• Wikipedia Title: Lennoxamine

CALCULATED PROPERTIES

• Acid pKa: 15.355448
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4431462
• LogD (pH = 7.4): 2.4431465
• Log P: 2.4431465
• Molar Refractivity: 94.5251 cm^3
• Polarizability: 36.187794 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true