11-benzyl-4,7-dimethyl-3-oxa-11-azatetracyclo[8.8.0.02,6.013,18]octadeca-1(10),2(6),4,7,13,15,17-heptaen-12-one

• ChemBase ID: 190297
• Molecular Formular: C25H21NO2
• Molecular Mass: 367.43974
• Monoisotopic Mass: 367.15722892
• SMILES: c12c(n(c(=O)c3c2cccc3)Cc2ccccc2)CC=C(c2c1oc(c2)C)C
• Canonical SMILES: Cc1cc2c(o1)c1c(CC=C2C)n(Cc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C25H21NO2/c1-16-12-13-22-23(24-21(16)14-17(2)28-24)19-10-6-7-11-20(19)25(27)26(22)15-18-8-4-3-5-9-18/h3-12,14H,13,15H2,1-2H3
• InChIKey: FHFLKMYWZYLXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-benzyl-4,7-dimethyl-3-oxa-11-azatetracyclo[8.8.0.0^2,^6.0^1^3,^1^8]octadeca-1(10),2(6),4,7,13,15,17-heptaen-12-one
• IUPAC Traditional name: 11-benzyl-4,7-dimethyl-3-oxa-11-azatetracyclo[8.8.0.0^2,^6.0^1^3,^1^8]octadeca-1(10),2(6),4,7,13,15,17-heptaen-12-one

Database IDs

• PubChem SID: 164246207
• PubChem CID: 3381526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.759849
• LogD (pH = 7.4): 4.759849
• Log P: 4.759849
• Molar Refractivity: 123.0191 cm^3
• Polarizability: 42.084377 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds