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

• ChemBase ID: 218908
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: N1(C(=O)[C@@H]2[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)C1)c1noc(c1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)c1noc(c1)C)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O4/c1-13-10-18(26-31-13)27-12-23-8-6-17(30-23)19(20(23)22(27)29)21(28)24-9-7-14-11-25-16-5-3-2-4-15(14)16/h2-6,8,10-11,17,19-20,25H,7,9,12H2,1H3,(H,24,28)/t17-,19+,20+,23-/m0/s1
• InChIKey: RAPAGQRQJCEFGK-CLWLKPMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274818
• PubChem CID: 71753316

CALCULATED PROPERTIES

• Acid pKa: 12.91955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5006812
• LogD (pH = 7.4): 1.5006802
• Log P: 1.5006815
• Molar Refractivity: 113.8073 cm^3
• Polarizability: 43.811207 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds