(9R)-11-[(3-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187896
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n12c(C3CN(C[C@H](C2)C3)Cc2cc([N+](=O)[O-])ccc2)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(CC2C1)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C18H19N3O3/c22-18-6-2-5-17-15-7-14(11-20(17)18)10-19(12-15)9-13-3-1-4-16(8-13)21(23)24/h1-6,8,14-15H,7,9-12H2/t14-,15?/m1/s1
• InChIKey: RYTJWZVFNQIWKR-GICMACPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-[(3-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-[(3-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243806
• PubChem CID: 933609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.828389
• LogD (pH = 7.4): 0.9451283
• Log P: 1.7676517
• Molar Refractivity: 94.1603 cm^3
• Polarizability: 34.353645 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds