(1S,9R)-11-[5-(3-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 214745
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(cc4)c4cc([N+](=O)[O-])ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C22H19N3O5/c26-21-6-2-5-18-16-9-14(12-24(18)21)11-23(13-16)22(27)20-8-7-19(30-20)15-3-1-4-17(10-15)25(28)29/h1-8,10,14,16H,9,11-13H2
• InChIKey: RICCMSIVCISBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[5-(3-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[5-(3-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164270655
• PubChem CID: 16405429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7517204
• LogD (pH = 7.4): 1.7517204
• Log P: 1.7517204
• Molar Refractivity: 111.894 cm^3
• Polarizability: 41.664764 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds