4-[4-[4-(4-azanyl-5-fluoranyl-pyrimidin-2-yl)piperazin-1-yl]butyl]-8-methoxy-1,4-benzoxazepin-5-one

Systemtic Name: 4-[4-[4-(4-azanyl-5-fluoranyl-pyrimidin-2-yl)piperazin-1-yl]butyl]-8-methoxy-1,4-benzoxazepin-5-one Openeye Name: 4-[4-[4-(4-amino-5-fluoro-pyrimidin-2-yl)piperazin-1-yl]butyl]-8-methoxy-1,4-benzoxazepin-5-one CAS Name: 4-[4-[4-(4-amino-5-fluoro-2-pyrimidinyl)-1-piperazinyl]butyl]-8-methoxy-1,4-benzoxazepin-5-one IUPAC Name: 4-[4-[4-(4-amino-5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-8-methoxy-1,4-benzoxazepin-5-one Traditional Name: 4-[4-[4-(4-amino-5-fluoro-pyrimidin-2-yl)piperazino]butyl]-8-methoxy-1,4-benzoxazepin-5-one Formula: C22H27FN6O3 MolecularWeight: 442.486583

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=O)N(C=CO2)CCCCN3CCN(CC3)C4=NC=C(C(=N4)N)F

Isomeric SMILES

COC1=CC2=C(C=C1)C(=O)N(C=CO2)CCCCN3CCN(CC3)C4=NC=C(C(=N4)N)F

InChI

InChI=1S/C22H27FN6O3/c1-31-16-4-5-17-19(14-16)32-13-12-28(21(17)30)7-3-2-6-27-8-10-29(11-9-27)22-25-15-18(23)20(24)26-22/h4-5,12-15H,2-3,6-11H2,1H3,(H2,24,25,26)