4-[[[3-[(2S)-3-(azepan-1-yl)-2-oxidanyl-propoxy]phenyl]methylamino]methyl]-2H-phthalazin-1-one

Systemtic Name: 4-[[[3-[(2S)-3-(azepan-1-yl)-2-oxidanyl-propoxy]phenyl]methylamino]methyl]-2H-phthalazin-1-one Openeye Name: 4-[[[3-[(2S)-3-(azepan-1-yl)-2-hydroxy-propoxy]phenyl]methylamino]methyl]-2H-phthalazin-1-one CAS Name: 4-[[[3-[(2S)-3-(1-azepanyl)-2-hydroxypropoxy]phenyl]methylamino]methyl]-2H-phthalazin-1-one IUPAC Name: 4-[[[3-[(2S)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methylamino]methyl]-2H-phthalazin-1-one Traditional Name: 4-[[[3-[(2S)-3-(azepan-1-yl)-2-hydroxy-propoxy]benzyl]amino]methyl]-2H-phthalazin-1-one Formula: C25H32N4O3 MolecularWeight: 436.54658

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CC(COC2=CC=CC(=C2)CNCC3=NNC(=O)C4=CC=CC=C43)O

Isomeric SMILES

C1CCCN(CC1)C[C@@H](COC2=CC=CC(=C2)CNCC3=NNC(=O)C4=CC=CC=C43)O

InChI

InChI=1S/C25H32N4O3/c30-20(17-29-12-5-1-2-6-13-29)18-32-21-9-7-8-19(14-21)15-26-16-24-22-10-3-4-11-23(22)25(31)28-27-24/h3-4,7-11,14,20,26,30H,1-2,5-6,12-13,15-18H2,(H,28,31)/t20-/m0/s1