4-(2-phenylpropyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 206687
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)C)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: CC(c1ccccc1)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C24H21NO3/c1-16(17-7-3-2-4-8-17)13-25-14-21-22(27-15-25)12-11-19-18-9-5-6-10-20(18)24(26)28-23(19)21/h2-12,16H,13-15H2,1H3
• InChIKey: POQSACZRRWWITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylpropyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(2-phenylpropyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164262597
• PubChem CID: 3824189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9365063
• LogD (pH = 7.4): 5.024491
• Log P: 5.025736
• Molar Refractivity: 108.6247 cm^3
• Polarizability: 43.344925 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds