3-[[4-(6-chloranyl-3-oxidanylidene-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]methyl]-1-oxidanylidene-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

Systemtic Name: 3-[[4-(6-chloranyl-3-oxidanylidene-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]methyl]-1-oxidanylidene-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide Openeye Name: 3-[[4-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide CAS Name: 3-[[4-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)-1-piperazinyl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-4-isoquinolinecarboxamide IUPAC Name: 3-[[4-(6-chloro-3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide Traditional Name: 3-[[4-(6-chloro-3-keto-4H-1,4-benzoxazin-8-yl)piperazino]methyl]-1-keto-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide Formula: C38H36ClN5O4 MolecularWeight: 662.17654

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)C6=C7C(=CC(=C6)Cl)NC(=O)CO7

Isomeric SMILES

CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)C6=C7C(=CC(=C6)Cl)NC(=O)CO7

InChI

InChI=1S/C38H36ClN5O4/c1-2-30(25-11-5-3-6-12-25)41-37(46)35-28-15-9-10-16-29(28)38(47)44(27-13-7-4-8-14-27)33(35)23-42-17-19-43(20-18-42)32-22-26(39)21-31-36(32)48-24-34(45)40-31/h3-16,21-22,30H,2,17-20,23-24H2,1H3,(H,40,45)(H,41,46)/t30-/m0/s1