(1S,9R)-11-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 215913
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21)
• InChIKey: QHEMHURHLYYFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164271823
• PubChem CID: 11870554

CALCULATED PROPERTIES

• Acid pKa: 14.462058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0906413
• LogD (pH = 7.4): 1.0906452
• Log P: 1.0906453
• Molar Refractivity: 97.9938 cm^3
• Polarizability: 35.280384 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds