N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217573
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1cc4c(OCCO4)cc1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H25N3O5/c31-25(29-17-5-6-20-22(13-17)34-12-11-33-20)23-21-7-9-27(35-21)15-30(26(32)24(23)27)10-8-16-14-28-19-4-2-1-3-18(16)19/h1-7,9,13-14,21,23-24,28H,8,10-12,15H2,(H,29,31)/t21-,23-,24+,27-/m1/s1
• InChIKey: RFWKHZIFANURJB-GJGGBTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164273483
• PubChem CID: 25581268

CALCULATED PROPERTIES

• Acid pKa: 13.575841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2148597
• LogD (pH = 7.4): 2.2148595
• Log P: 2.2148597
• Molar Refractivity: 129.6403 cm^3
• Polarizability: 50.358994 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds