(1S,9S)-N-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 188814
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: n12c([C@@H]3CN(C(=O)NCc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3O3/c1-26-17-7-5-14(6-8-17)10-21-20(25)22-11-15-9-16(13-22)18-3-2-4-19(24)23(18)12-15/h2-8,15-16H,9-13H2,1H3,(H,21,25)/t15-,16-/m0/s1
• InChIKey: QLXLSBQEBNAKMO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9S)-N-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164244724
• PubChem CID: 1789038

CALCULATED PROPERTIES

• Acid pKa: 14.981209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7870208
• LogD (pH = 7.4): 0.78702104
• Log P: 0.78702104
• Molar Refractivity: 101.1434 cm^3
• Polarizability: 37.67485 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds