2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile

• ChemBase ID: 190258
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n12c([C@@H]3CN(C(C#N)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C#N
• InChI: InChI=1S/C20H21N3O2/c1-25-17-7-5-15(6-8-17)19(10-21)22-11-14-9-16(13-22)18-3-2-4-20(24)23(18)12-14/h2-8,14,16,19H,9,11-13H2,1H3
• InChIKey: POSSUNMJJOKNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetonitrile
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetonitrile

Database IDs

• PubChem SID: 164246168
• PubChem CID: 16397476

CALCULATED PROPERTIES

• Acid pKa: 14.819521
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.224161
• LogD (pH = 7.4): 1.4148214
• Log P: 1.4178846
• Molar Refractivity: 98.108 cm^3
• Polarizability: 36.68771 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds