(1S,9R)-11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227893
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc5c(OCCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)OCCCO2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H24N2O4/c25-19(16-5-6-20-21(10-16)28-8-2-7-27-20)14-23-11-15-9-17(13-23)18-3-1-4-22(26)24(18)12-15/h1,3-6,10,15,17H,2,7-9,11-14H2
• InChIKey: ILXDFGUYCYBLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283803
• PubChem CID: 71755012

CALCULATED PROPERTIES

• Acid pKa: 17.079224
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2348822
• LogD (pH = 7.4): 0.8428511
• Log P: 0.90850896
• Molar Refractivity: 107.9475 cm^3
• Polarizability: 40.542778 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds