(1S,9R)-11-(2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217227
• Molecular Formular: C27H27ClN2O5
• Molecular Mass: 494.96668
• Monoisotopic Mass: 494.16084965
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc(c(c5)Cl)OCC(=C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=C)COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H27ClN2O5/c1-15(2)14-34-24-10-23-19(8-21(24)28)16(3)20(27(33)35-23)9-26(32)29-11-17-7-18(13-29)22-5-4-6-25(31)30(22)12-17/h4-6,8,10,17-18H,1,7,9,11-14H2,2-3H3
• InChIKey: KIVVSHRPMQEJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164273137
• PubChem CID: 16407324

CALCULATED PROPERTIES

• Acid pKa: 14.73845
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.57705
• LogD (pH = 7.4): 2.5770504
• Log P: 2.5770504
• Molar Refractivity: 135.0173 cm^3
• Polarizability: 50.945507 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds