3-[[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

Systemtic Name: 3-[[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one Openeye Name: 3-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6,7-dihydro-5H-benzofuran-4-one CAS Name: 3-[oxo-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-6,7-dihydro-5H-benzofuran-4-one IUPAC Name: 3-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one Traditional Name: 3-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6,7-dihydro-5H-benzofuran-4-one Formula: C27H30N5O4+ MolecularWeight: 488.5582

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C(=O)C1)C(=CO2)C(=O)N3CCOC4=C(C3)C=C(C=C4)C[NH+]5CCN(CC5)C6=NC=CC=N6

Isomeric SMILES

C1CC2=C(C(=O)C1)C(=CO2)C(=O)N3CCOC4=C(C3)C=C(C=C4)C[NH+]5CCN(CC5)C6=NC=CC=N6

InChI

InChI=1S/C27H29N5O4/c33-22-3-1-4-24-25(22)21(18-36-24)26(34)32-13-14-35-23-6-5-19(15-20(23)17-32)16-30-9-11-31(12-10-30)27-28-7-2-8-29-27/h2,5-8,15,18H,1,3-4,9-14,16-17H2/p+1