(1S,9R)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase ID: 217276
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: N12C(=O)[C@H]3[C@@]4([C@H]1[C@H](C(=O)C[C@H]2c1occc1)C)O[C@@H]([C@H]3C(=O)Nc1cc(OC)ccc1)C=C4
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N1[C@@H]3[C@@H](C)C(=O)C[C@H]1c1ccco1)O2
• InChI: InChI=1S/C25H24N2O6/c1-13-17(28)12-16(18-7-4-10-32-18)27-22(13)25-9-8-19(33-25)20(21(25)24(27)30)23(29)26-14-5-3-6-15(11-14)31-2/h3-11,13,16,19-22H,12H2,1-2H3,(H,26,29)/t13-,16-,19+,20+,21-,22+,25-/m0/s1
• InChIKey: SOLPERFSTZHDQZ-PIPFKFKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide
• IUPAC Traditional name: (1S,9R)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide

Database IDs

• PubChem SID: 164273186
• PubChem CID: 71753267

CALCULATED PROPERTIES

• Acid pKa: 13.303273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8623631
• LogD (pH = 7.4): 1.8623626
• Log P: 1.8623631
• Molar Refractivity: 118.0858 cm^3
• Polarizability: 45.165966 Å^3
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds