4-[4-(3-azanylazepan-1-yl)-3-nitro-phenyl]-2H-phthalazin-1-one

Systemtic Name: 4-[4-(3-azanylazepan-1-yl)-3-nitro-phenyl]-2H-phthalazin-1-one Openeye Name: 4-[4-(3-aminoazepan-1-yl)-3-nitro-phenyl]-2H-phthalazin-1-one CAS Name: 4-[4-(3-amino-1-azepanyl)-3-nitrophenyl]-2H-phthalazin-1-one IUPAC Name: 4-[4-(3-aminoazepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one Traditional Name: 4-[4-(3-aminoazepan-1-yl)-3-nitro-phenyl]-2H-phthalazin-1-one Formula: C20H21N5O3 MolecularWeight: 379.41244

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC(C1)N)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-]

Isomeric SMILES

C1CCN(CC(C1)N)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O3/c21-14-5-3-4-10-24(12-14)17-9-8-13(11-18(17)25(27)28)19-15-6-1-2-7-16(15)20(26)23-22-19/h1-2,6-9,11,14H,3-5,10,12,21H2,(H,23,26)