2-[5-(azepan-1-yl)-2-nitro-phenyl]-4-methyl-phthalazin-1-one

Systemtic Name: 2-[5-(azepan-1-yl)-2-nitro-phenyl]-4-methyl-phthalazin-1-one Openeye Name: 2-[5-(azepan-1-yl)-2-nitro-phenyl]-4-methyl-phthalazin-1-one CAS Name: 2-[5-(1-azepanyl)-2-nitrophenyl]-4-methyl-1-phthalazinone IUPAC Name: 2-[5-(azepan-1-yl)-2-nitrophenyl]-4-methylphthalazin-1-one Traditional Name: 2-[5-(azepan-1-yl)-2-nitro-phenyl]-4-methyl-phthalazin-1-one Formula: C21H22N4O3 MolecularWeight: 378.42438

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O3/c1-15-17-8-4-5-9-18(17)21(26)24(22-15)20-14-16(10-11-19(20)25(27)28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3