(9R)-11-{[5-(3-nitrophenyl)furan-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187915
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n12c(C3CN(Cc4oc(cc4)c4cc([N+](=O)[O-])ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(CC2C1)Cc1ccc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C22H21N3O4/c26-22-6-2-5-20-17-9-15(12-24(20)22)11-23(13-17)14-19-7-8-21(29-19)16-3-1-4-18(10-16)25(27)28/h1-8,10,15,17H,9,11-14H2/t15-,17?/m1/s1
• InChIKey: MPANFRBATGWFFA-LDCVWXEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-{[5-(3-nitrophenyl)furan-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-{[5-(3-nitrophenyl)furan-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243825
• PubChem CID: 16396913

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7608529
• LogD (pH = 7.4): 0.8701343
• Log P: 2.3951247
• Molar Refractivity: 111.5649 cm^3
• Polarizability: 42.162933 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