3-[6-fluoranyl-3-[2-oxidanyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indol-1-yl]propanoic acid

Systemtic Name: 3-[6-fluoranyl-3-[2-oxidanyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indol-1-yl]propanoic acid Openeye Name: 3-[6-fluoro-3-[2-hydroxy-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indol-1-yl]propanoic acid CAS Name: 3-[6-fluoro-3-[2-hydroxy-2-oxo-1-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl]-1-indolyl]propanoic acid IUPAC Name: 3-[6-fluoro-3-[2-hydroxy-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indol-1-yl]propanoic acid Traditional Name: 3-[6-fluoro-3-[2-hydroxy-2-keto-1-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]ethyl]indol-1-yl]propionic acid Formula: C22H24FN5O4 MolecularWeight: 441.455463

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(C2=CN(C3=C2C=CC(=C3)F)CCC(=O)O)C(=O)O)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(C2=CN(C3=C2C=CC(=C3)F)CCC(=O)O)C(=O)O)C4=NC=CC=N4

InChI

InChI=1S/C22H24FN5O4/c23-15-3-4-16-17(14-28(18(16)13-15)10-5-19(29)30)20(21(31)32)26-8-2-9-27(12-11-26)22-24-6-1-7-25-22/h1,3-4,6-7,13-14,20H,2,5,8-12H2,(H,29,30)(H,31,32)