(1R,9R)-11-(5,6-dihydro-1,4-dioxine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186229
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n12c([C@@H]3CN(C(=O)C4=COCCO4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1=COCCO1
• InChI: InChI=1S/C16H18N2O4/c19-15-3-1-2-13-12-6-11(8-18(13)15)7-17(9-12)16(20)14-10-21-4-5-22-14/h1-3,10-12H,4-9H2
• InChIKey: MJSDCTVPVPJBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-(5,6-dihydro-1,4-dioxine-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-(5,6-dihydro-1,4-dioxine-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164242139
• PubChem CID: 16396519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9685646
• LogD (pH = 7.4): -0.9685587
• Log P: -0.96855867
• Molar Refractivity: 82.6204 cm^3
• Polarizability: 30.41536 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds