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

• ChemBase ID: 227882
• Molecular Formular: C23H22BrN5O3
• Molecular Mass: 496.35648
• Monoisotopic Mass: 495.09060159
• SMILES: N1(c2n[nH]c3c2ccc(c3)Br)C(=O)CC(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)C1
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2N1CC(CC1=O)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H22BrN5O3/c24-16-4-5-17-18(8-16)25-26-22(17)29-12-15(7-21(29)31)23(32)27-9-13-6-14(11-27)19-2-1-3-20(30)28(19)10-13/h1-5,8,13-15H,6-7,9-12H2,(H,25,26)
• InChIKey: PTFCOIPEVPTKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283792
• PubChem CID: 71755000

CALCULATED PROPERTIES

• Acid pKa: 13.060765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9203813
• LogD (pH = 7.4): 0.9203826
• Log P: 0.9203836
• Molar Refractivity: 124.82 cm^3
• Polarizability: 47.115734 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds