4'-(4-bromophenyl)-10'-methoxy-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraene

• ChemBase ID: 191944
• Molecular Formular: C23H25BrN2O3
• Molecular Mass: 457.3602
• Monoisotopic Mass: 456.10485467
• SMILES: N12C3(Oc4c(C2CC(=N1)c1ccc(cc1)Br)cccc4OC)CC(OCC3)(C)C
• Canonical SMILES: COc1cccc2c1OC1(CCOC(C1)(C)C)N1C2CC(=N1)c1ccc(cc1)Br
• InChI: InChI=1S/C23H25BrN2O3/c1-22(2)14-23(11-12-28-22)26-19(17-5-4-6-20(27-3)21(17)29-23)13-18(25-26)15-7-9-16(24)10-8-15/h4-10,19H,11-14H2,1-3H3
• InChIKey: ADZFJINDIQVETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(4-bromophenyl)-10'-methoxy-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene
• IUPAC Traditional name: 4'-(4-bromophenyl)-10'-methoxy-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene

Database IDs

• PubChem SID: 164247854
• PubChem CID: 3487934

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9962654
• LogD (pH = 7.4): 4.9967527
• Log P: 4.996759
• Molar Refractivity: 114.4949 cm^3
• Polarizability: 44.899677 Å^3
• Polar Surface Area: 43.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds