4-(1,2,3,4-tetrahydronaphthalen-1-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 206455
• Molecular Formular: C25H21NO3
• Molecular Mass: 383.43914
• Monoisotopic Mass: 383.15214354
• SMILES: c12c3CN(C4c5c(CCC4)cccc5)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)C1CCCc2c1cccc2
• InChI: InChI=1S/C25H21NO3/c27-25-20-10-4-3-9-18(20)19-12-13-23-21(24(19)29-25)14-26(15-28-23)22-11-5-7-16-6-1-2-8-17(16)22/h1-4,6,8-10,12-13,22H,5,7,11,14-15H2
• InChIKey: UELVXYIUCDRHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydronaphthalen-1-yl)-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-(1,2,3,4-tetrahydronaphthalen-1-yl)-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: 164262365
• PubChem CID: 3741280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.328784
• LogD (pH = 7.4): 5.3604755
• Log P: 5.360895
• Molar Refractivity: 111.5799 cm^3
• Polarizability: 44.44881 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds