7-chloranyl-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine; 3,7-dimethyl-1-(5-oxidanylidenehexyl)purine-2,6-dione

Systemtic Name: 7-chloranyl-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine; 3,7-dimethyl-1-(5-oxidanylidenehexyl)purine-2,6-dione Openeye Name: 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine; 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CAS Name: 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine; 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione IUPAC Name: 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine; 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione Traditional Name: [7-chloro-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-yl]-methyl-amine; 1-(5-ketohexyl)-3,7-dimethyl-xanthine Formula: C27H31ClN8O3 MolecularWeight: 551.03984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.CNC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CN3

Isomeric SMILES

CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.CNC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CN3

InChI

InChI=1S/C14H13ClN4.C13H18N4O3/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13;1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h2-7,17H,8H2,1H3,(H,16,19);8H,4-7H2,1-3H3