(E)-but-2-enedioate; 3-chloranyl-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one

Systemtic Name: (E)-but-2-enedioate; 3-chloranyl-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one Openeye Name: (E)-but-2-enedioate; 3-chloro-4-[4-(3-pyrimidin-2-yl-1-piperidyl)butyl]-1,4-benzoxazepin-5-one CAS Name: (E)-2-butenedioate; 3-chloro-4-[4-[3-(2-pyrimidinyl)-1-piperidinyl]butyl]-1,4-benzoxazepin-5-one IUPAC Name: (E)-but-2-enedioate; 3-chloro-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one Traditional Name: 3-chloro-4-[4-[3-(2-pyrimidyl)piperidino]butyl]-1,4-benzoxazepin-5-one fumarate Formula: C26H27ClN4O6-2 MolecularWeight: 526.96878

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)CCCCN2C(=COC3=CC=CC=C3C2=O)Cl)C4=NC=CC=N4.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CC(CN(C1)CCCCN2C(=COC3=CC=CC=C3C2=O)Cl)C4=NC=CC=N4.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C22H25ClN4O2.C4H4O4/c23-20-16-29-19-9-2-1-8-18(19)22(28)27(20)14-4-3-12-26-13-5-7-17(15-26)21-24-10-6-11-25-21;5-3(6)1-2-4(7)8/h1-2,6,8-11,16-17H,3-5,7,12-15H2;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+