14-methyl-10-(morpholin-4-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 191029
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: c12c3c(c(=O)c4c2cccc4)c(N2CCOCC2)ccc3n(c(=O)c1)C
• Canonical SMILES: O=c1c2ccccc2c2c3c1c(ccc3n(c(=O)c2)C)N1CCOCC1
• InChI: InChI=1S/C21H18N2O3/c1-22-16-6-7-17(23-8-10-26-11-9-23)20-19(16)15(12-18(22)24)13-4-2-3-5-14(13)21(20)25/h2-7,12H,8-11H2,1H3
• InChIKey: REMKVOWNYFATFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-10-(morpholin-4-yl)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 14-methyl-10-(morpholin-4-yl)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164246939
• PubChem CID: 671895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2700574
• LogD (pH = 7.4): 2.2700577
• Log P: 2.2700577
• Molar Refractivity: 109.9684 cm^3
• Polarizability: 37.36897 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds