3-chloranyl-4-[4-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one

Systemtic Name: 3-chloranyl-4-[4-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one Openeye Name: 3-chloro-4-[4-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one CAS Name: 3-chloro-4-[4-[4-(2-pyrimidinyl)-1-pyridin-1-iumyl]butyl]-1,4-benzoxazepin-5-one IUPAC Name: 3-chloro-4-[4-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)butyl]-1,4-benzoxazepin-5-one Traditional Name: 3-chloro-4-[4-[4-(2-pyrimidyl)pyridin-1-ium-1-yl]butyl]-1,4-benzoxazepin-5-one Formula: C22H20ClN4O2+ MolecularWeight: 407.8728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C(=CO2)Cl)CCCC[N+]3=CC=C(C=C3)C4=NC=CC=N4

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C(=CO2)Cl)CCCC[N+]3=CC=C(C=C3)C4=NC=CC=N4

InChI

InChI=1S/C22H20ClN4O2/c23-20-16-29-19-7-2-1-6-18(19)22(28)27(20)13-4-3-12-26-14-8-17(9-15-26)21-24-10-5-11-25-21/h1-2,5-11,14-16H,3-4,12-13H2/q+1