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

• ChemBase ID: 216077
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n12c([C@@H]3CN(C(=O)N4CCOCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1CCOCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-3-1-2-14-13-8-12(10-19(14)15)9-18(11-13)16(21)17-4-6-22-7-5-17/h1-3,12-13H,4-11H2
• InChIKey: FRVJBPSWJIDALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271987
• PubChem CID: 1778079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7746059
• LogD (pH = 7.4): -0.7746052
• Log P: -0.7746052
• Molar Refractivity: 84.0388 cm^3
• Polarizability: 31.089241 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds