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

• ChemBase ID: 213852
• Molecular Formular: C22H18ClN3O5
• Molecular Mass: 439.84842
• Monoisotopic Mass: 439.09349837
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(c5c(cc([N+](=O)[O-])cc5)Cl)cc4)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)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C22H18ClN3O5/c23-17-9-15(26(29)30)4-5-16(17)19-6-7-20(31-19)22(28)24-10-13-8-14(12-24)18-2-1-3-21(27)25(18)11-13/h1-7,9,13-14H,8,10-12H2
• InChIKey: IEYIAQKUFZAYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269762
• PubChem CID: 16405218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.355765
• LogD (pH = 7.4): 2.355765
• Log P: 2.355765
• Molar Refractivity: 116.6988 cm^3
• Polarizability: 43.590897 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