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

• ChemBase ID: 217068
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• 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)Nc1ccc(cc1)C)C=C4
• Canonical SMILES: O=C([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)Nc1ccc(cc1)C
• InChI: InChI=1S/C25H24N2O5/c1-13-5-7-15(8-6-13)26-23(29)20-19-9-10-25(32-19)21(20)24(30)27-16(18-4-3-11-31-18)12-17(28)14(2)22(25)27/h3-11,14,16,19-22H,12H2,1-2H3,(H,26,29)/t14-,16-,19+,20+,21-,22+,25-/m0/s1
• InChIKey: IBWVDLQGQPPIOV-HXHUAFBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-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)-3-methyl-N-(4-methylphenyl)-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: 164272978
• PubChem CID: 71753262

CALCULATED PROPERTIES

• Acid pKa: 13.657429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5334558
• LogD (pH = 7.4): 2.5334556
• Log P: 2.5334558
• Molar Refractivity: 116.6638 cm^3
• Polarizability: 44.3841 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds