(1S,9R)-11-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 228132
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n12c([C@@H]3CN(Cc4nc(no4)c4ccccc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C20H20N4O2.ClH/c25-19-8-4-7-17-16-9-14(11-24(17)19)10-23(12-16)13-18-21-20(22-26-18)15-5-2-1-3-6-15;/h1-8,14,16H,9-13H2;1H
• InChIKey: MFWXUOZAMRLCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164284042
• PubChem CID: 71755249

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20508784
• LogD (pH = 7.4): 1.9067154
• Log P: 2.3624263
• Molar Refractivity: 112.1898 cm^3
• Polarizability: 37.87703 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds