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: 187543
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c(=O)oc2c3c4c(cc2c1)CCCN4CCC3)CN1CCOCC1
• Canonical SMILES: O=c1oc2c(cc1CN1CCOCC1)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C20H24N2O3/c23-20-16(13-21-7-9-24-10-8-21)12-15-11-14-3-1-5-22-6-2-4-17(18(14)22)19(15)25-20/h11-12H,1-10,13H2
• InChIKey: RRYAHRURVYXSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164243453
• PubChem CID: 933445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7692196
• LogD (pH = 7.4): 2.4443235
• Log P: 2.4653432
• Molar Refractivity: 98.7315 cm^3
• Polarizability: 36.971962 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