1-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}ethan-1-one

• ChemBase ID: 120074
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)C
• Canonical SMILES: COc1c2C=C(C(=O)C)N(CCc2cc2c1OCO2)C
• InChI: InChI=1S/C15H17NO4/c1-9(17)12-7-11-10(4-5-16(12)2)6-13-15(14(11)18-3)20-8-19-13/h6-7H,4-5,8H2,1-3H3
• InChIKey: OTCQSIWJTHQBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}ethanone
• Synonyms: 1-(10-methoxy-7-methyl-6,7-dihydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]azepin-8-yl)ethanone

Database IDs

• PubChem SID: 162214427
• PubChem CID: 45490512

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6275382
• LogD (pH = 7.4): 1.6309091
• Log P: 1.6309522
• Molar Refractivity: 75.8449 cm^3
• Polarizability: 28.455992 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds