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

• ChemBase ID: 189338
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21N3O3/c1-25-16-7-5-15(6-8-16)20-19(24)21-10-13-9-14(12-21)17-3-2-4-18(23)22(17)11-13/h2-8,13-14H,9-12H2,1H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: NIKSXZOHKOSTKM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245248
• PubChem CID: 904817

CALCULATED PROPERTIES

• Acid pKa: 14.039296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0801164
• LogD (pH = 7.4): 1.0801163
• Log P: 1.0801164
• Molar Refractivity: 98.0892 cm^3
• Polarizability: 35.82689 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds