2-phenyl-4-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl]phthalazin-1-one

Systemtic Name: 2-phenyl-4-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl]phthalazin-1-one Openeye Name: 2-phenyl-4-[4-(2-thienylmethyl)-1,4-diazepane-1-carbonyl]phthalazin-1-one CAS Name: 4-[oxo-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1-phthalazinone IUPAC Name: 2-phenyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]phthalazin-1-one Traditional Name: 2-phenyl-4-[4-(2-thenyl)-1,4-diazepane-1-carbonyl]phthalazin-1-one Formula: C25H24N4O2S MolecularWeight: 444.54866

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CC5=CC=CS5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CC5=CC=CS5

InChI

InChI=1S/C25H24N4O2S/c30-24-22-12-5-4-11-21(22)23(26-29(24)19-8-2-1-3-9-19)25(31)28-14-7-13-27(15-16-28)18-20-10-6-17-32-20/h1-6,8-12,17H,7,13-16,18H2