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

• ChemBase ID: 216745
• Molecular Formular: C23H21ClN2O5
• Molecular Mass: 440.87624
• Monoisotopic Mass: 440.11389946
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc(c(c5)Cl)O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C23H21ClN2O5/c1-12-15-6-17(24)19(27)8-20(15)31-23(30)16(12)7-22(29)25-9-13-5-14(11-25)18-3-2-4-21(28)26(18)10-13/h2-4,6,8,13-14,27H,5,7,9-11H2,1H3
• InChIKey: RAXNGZMLLUDZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(6-chloro-7-hydroxy-4-methyl-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-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272655
• PubChem CID: 16406961

CALCULATED PROPERTIES

• Acid pKa: 6.2130914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.380315
• LogD (pH = 7.4): 0.28963038
• Log P: 1.4565454
• Molar Refractivity: 117.0903 cm^3
• Polarizability: 43.787415 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds