(1R,9S)-11-{[5-(2-nitrophenyl)furan-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 201366
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n12c([C@@H]3CN(Cc4oc(c5c([N+](=O)[O-])cccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1ccc(o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H21N3O4/c26-22-7-3-6-19-16-10-15(12-24(19)22)11-23(13-16)14-17-8-9-21(29-17)18-4-1-2-5-20(18)25(27)28/h1-9,15-16H,10-14H2
• InChIKey: RHYOWQKYWVLEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-{[5-(2-nitrophenyl)furan-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-{[5-(2-nitrophenyl)furan-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164257276
• PubChem CID: 1759696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7467946
• LogD (pH = 7.4): 0.89441806
• Log P: 2.3951247
• Molar Refractivity: 111.5649 cm^3
• Polarizability: 42.17178 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds