9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane

C61H68N12O7 — CID 157325434

About 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane

9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane (PubChem CID 157325434) has the molecular formula C61H68N12O7 and a molecular weight of 1081.29 g/mol. Its IUPAC name is 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane.

Molecular Properties

• Compound Name: 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane
• PubChem CID: 157325434
• Molecular Formula: C61H68N12O7
• Molecular Weight: 1081.29 g/mol
• Exact Mass: 1080.53
• IUPAC Name: 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane
• SMILES: C.CC(=O)c1cccc2c1CCN1C(=O)CNC(=O)C=C21.CCc1cn(C2=NCC(=O)N3CCc4c(C(C)=O)cccc4C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(cccc4C(C)O)C3=C2)cn1.CCc1cnc[nH]1
• InChI: InChI=1S/C20H22N4O2.C20H20N4O2.C15H14N2O3.C5H8N2.CH4/c2*1-3-14-11-23(12-22-14)19-9-18-17-6-4-5-15(13(2)25)16(17)7-8-24(18)20(26)10-21-19;1-9(18)10-3-2-4-12-11(10)5-6-17-13(12)7-14(19)16-8-15(17)20;1-2-5-3-6-4-7-5;/h4-6,9,11-13,25H,3,7-8,10H2,1-2H3;4-6,9,11-12H,3,7-8,10H2,1-2H3;2-4,7H,5-6,8H2,1H3,(H,16,19);3-4H,2H2,1H3,(H,6,7);1H4
• InChIKey: BEQVLBJFHYUOGE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 233.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.29
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane?

The IUPAC name of 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane (CID 157325434) is 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane.

What is the SMILES notation for 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane?

The canonical SMILES for 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane is C.CC(=O)c1cccc2c1CCN1C(=O)CNC(=O)C=C21.CCc1cn(C2=NCC(=O)N3CCc4c(C(C)=O)cccc4C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(cccc4C(C)O)C3=C2)cn1.CCc1cnc[nH]1.

What is the InChIKey of 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane?

The InChIKey is BEQVLBJFHYUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C20H20N4O2.C15H14N2O3.C5H8N2.CH4/c2*1-3-14-11-23(12-22-14)19-9-18-17-6-4-5-15(13(2)25)16(17)7-8-24(18)20(26)10-21-19;1-9(18)10-3-2-4-12-11(10)5-6-17-13(12)7-14(19)16-8-15(17)20;1-2-5-3-6-4-7-5;/h4-6,9,11-13,25H,3,7-8,10H2,1-2H3;4-6,9,11-12H,3,7-8,10H2,1-2H3;2-4,7H,5-6,8H2,1H3,(H,16,19);3-4H,2H2,1H3,(H,6,7);1H4.

What are the key properties of 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane?

9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane has a molecular weight of 1081.29 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane is sourced from PubChem (CID 157325434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).