(1S,9R)-11-[(4-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 228191
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)Cc2ccc([N+](=O)[O-])cc2)cccc1=O.Cl
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C18H19N3O3.ClH/c22-18-3-1-2-17-15-8-14(11-20(17)18)10-19(12-15)9-13-4-6-16(7-5-13)21(23)24;/h1-7,14-15H,8-12H2;1H
• InChIKey: VYABEACWAVCHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284101
• PubChem CID: 71755307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0620315
• LogD (pH = 7.4): 0.6975948
• Log P: 1.7676517
• Molar Refractivity: 94.1603 cm^3
• Polarizability: 34.353592 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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