(1S,9S)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 189427
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c(oc2c1CCCC2)C
• Canonical SMILES: Cc1oc2c(c1C(=O)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)CCCC2
• InChI: InChI=1S/C21H24N2O3/c1-13-20(16-5-2-3-7-18(16)26-13)21(25)22-10-14-9-15(12-22)17-6-4-8-19(24)23(17)11-14/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15-/m0/s1
• InChIKey: UZUOKHUWMJRQRL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245337
• PubChem CID: 16397322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7404095
• LogD (pH = 7.4): 1.7404177
• Log P: 1.7404178
• Molar Refractivity: 102.3415 cm^3
• Polarizability: 37.09223 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds