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

• ChemBase ID: 182613
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n12c([C@@H]3CN(C(=O)Nc4c5c(ccc4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21-10-4-9-20-17-11-15(13-25(20)21)12-24(14-17)22(27)23-19-8-3-6-16-5-1-2-7-18(16)19/h1-10,15,17H,11-14H2,(H,23,27)
• InChIKey: SOXIJLBYLHRUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238523
• PubChem CID: 1753815

CALCULATED PROPERTIES

• Acid pKa: 12.729926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2272644
• LogD (pH = 7.4): 2.2272625
• Log P: 2.2272644
• Molar Refractivity: 108.0762 cm^3
• Polarizability: 40.81405 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds