6-methyl-5-(morpholin-4-ylmethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 187094
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)CN1CCOCC1
• Canonical SMILES: O=c1oc2c(c(c1CN1CCOCC1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C21H26N2O3/c1-14-17-12-15-4-2-6-23-7-3-5-16(19(15)23)20(17)26-21(24)18(14)13-22-8-10-25-11-9-22/h12H,2-11,13H2,1H3
• InChIKey: UPBHSXKPILWTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(morpholin-4-ylmethyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 6-methyl-5-(morpholin-4-ylmethyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164243004
• PubChem CID: 1425073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9203647
• LogD (pH = 7.4): 2.733341
• Log P: 2.7647378
• Molar Refractivity: 103.0135 cm^3
• Polarizability: 38.811394 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds