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

• ChemBase ID: 205926
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)16-6-8-18(9-7-16)22-21(26)23-11-15-10-17(13-23)19-4-3-5-20(25)24(19)12-15/h3-9,14-15,17H,10-13H2,1-2H3,(H,22,26)
• InChIKey: IIJCXRQMGKKPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261836
• PubChem CID: 1775377

CALCULATED PROPERTIES

• Acid pKa: 13.726754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4827967
• LogD (pH = 7.4): 2.4827967
• Log P: 2.482797
• Molar Refractivity: 105.8168 cm^3
• Polarizability: 38.743103 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds