7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

C90H80FN15O17 — CID 157217720

IUPAC7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)(C)c1nc2c([nH]1)C(=O)C(=O)c1cccnc1-2.CC(C)C(=O)n1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C(=O)OC(C)(C)C)C(=O)C(=O)c1ccccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(N)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C19H20N2O4.C18H18N2O3.C14H13N3O2.C13H9FN2O2.C13H9N3O4.C13H11N3O2/c1-10(2)17-20-13-11-8-6-7-9-12(11)15(22)16(23)14(13)21(17)18(24)25-19(3,4)5;1-9(2)17-19-13-11-7-5-6-8-12(11)15(21)16(22)14(13)20(17)18(23)10(3)4;1-14(2,3)13-16-9-8-7(5-4-6-15-8)11(18)12(19)10(9)17-13;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9;1-2-9-14-10-7-4-3-6(16(19)20)5-8(7)12(17)13(18)11(10)15-9;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9/h6-10H,1-5H3;5-10H,1-4H3;4-6H,1-3H3,(H,16,17);3-5H,2H2,1H3,(H,15,16);3-5H,2H2,1H3,(H,14,15);3-5H,2,14H2,1H3,(H,15,16)
InChIKeyASPNZKYDXZFQJY-UHFFFAOYSA-N
MW1662.72 g/mol
LogP15.02
Rot. Bonds7

About 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (PubChem CID 157217720) has the molecular formula C90H80FN15O17 and a molecular weight of 1662.72 g/mol. Its IUPAC name is 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
PubChem CID157217720
Molecular FormulaC90H80FN15O17
Molecular Weight1662.72 g/mol
Exact Mass1661.58
IUPAC Name7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)(C)c1nc2c([nH]1)C(=O)C(=O)c1cccnc1-2.CC(C)C(=O)n1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C(=O)OC(C)(C)C)C(=O)C(=O)c1ccccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(N)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C19H20N2O4.C18H18N2O3.C14H13N3O2.C13H9FN2O2.C13H9N3O4.C13H11N3O2/c1-10(2)17-20-13-11-8-6-7-9-12(11)15(22)16(23)14(13)21(17)18(24)25-19(3,4)5;1-9(2)17-19-13-11-7-5-6-8-12(11)15(21)16(22)14(13)20(17)18(23)10(3)4;1-14(2,3)13-16-9-8-7(5-4-6-15-8)11(18)12(19)10(9)17-13;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9;1-2-9-14-10-7-4-3-6(16(19)20)5-8(7)12(17)13(18)11(10)15-9;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9/h6-10H,1-5H3;5-10H,1-4H3;4-6H,1-3H3,(H,16,17);3-5H,2H2,1H3,(H,15,16);3-5H,2H2,1H3,(H,14,15);3-5H,2,14H2,1H3,(H,15,16)
InChIKeyASPNZKYDXZFQJY-UHFFFAOYSA-N
XLogP15.02
TPSA480.62 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds7
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.72
LogP ≤ 515.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione with MolForge

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Related Compounds

2,3-diethylbenzo[e]benzimidazole-4,5-dione;2,3-diethyl-7-fluorobenzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2,3-di(propan-2-yl)benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-ethyl-3-propan-2-ylbenzo[e]benzimidazole-4,5-dione;methane;2-propan-2-yl-3-(pyridin-2-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-3-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3-(pyridin-4-ylmethyl)benzo[e]benzimidazole-4,5-dione;2-pyridin-3-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 161427216
(2S)-6-amino-N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-2-methylhexanamide;N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-2-methylpropanamide;N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide;N-[5-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]-2-pyridinyl]-2-methylpropanamide;N-[5-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]-2-pyridinyl]propanamide
CID 157054061
tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
CID 157326818
tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 157722072
2-amino-N-[4-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]phenyl]acetamide;(2S)-6-amino-N-[5-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]-2-pyridinyl]-2-methylhexanamide;N-[4-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]phenyl]-2-methylpropanamide
CID 158669251
7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;1-(cyclopropanecarbonyl)-7-(2-cyclopropyl-2-oxoethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-(cyclopropanecarbonyl)-7-(2-cyclopropyl-2-oxoethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;7-(dimethylamino)-2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;7-fluoro-2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 159317707
7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;1-(cyclopropanecarbonyl)-7-(2-cyclopropyl-2-oxoethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;7-(dimethylamino)-2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;7-fluoro-2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 159573345
5-[2-(3,4-dimethylanilino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4,4-dimethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide);N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 159586299
tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 159607428
2-(5-fluoro-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(1H-indol-3-yl)-5-nitro-1H-phenanthro[9,10-d]imidazole;2-methyl-3-[4-phenyl-5-(4-piperidin-1-ylphenyl)-1H-imidazol-2-yl]-1H-indole;1-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)-1H-indol-6-yl]ethanone
CID 159705655
CID 159957521
CID 159957521
7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;hydrogen sulfite;methane;nitric acid
CID 160077901

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The IUPAC name of 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (CID 157217720) is 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is CC(C)(C)c1nc2c([nH]1)C(=O)C(=O)c1cccnc1-2.CC(C)C(=O)n1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C(=O)OC(C)(C)C)C(=O)C(=O)c1ccccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(F)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(N)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The InChIKey is ASPNZKYDXZFQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C18H18N2O3.C14H13N3O2.C13H9FN2O2.C13H9N3O4.C13H11N3O2/c1-10(2)17-20-13-11-8-6-7-9-12(11)15(22)16(23)14(13)21(17)18(24)25-19(3,4)5;1-9(2)17-19-13-11-7-5-6-8-12(11)15(21)16(22)14(13)20(17)18(23)10(3)4;1-14(2,3)13-16-9-8-7(5-4-6-15-8)11(18)12(19)10(9)17-13;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9;1-2-9-14-10-7-4-3-6(16(19)20)5-8(7)12(17)13(18)11(10)15-9;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9/h6-10H,1-5H3;5-10H,1-4H3;4-6H,1-3H3,(H,16,17);3-5H,2H2,1H3,(H,15,16);3-5H,2H2,1H3,(H,14,15);3-5H,2,14H2,1H3,(H,15,16).
What are the key properties of 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione has a molecular weight of 1662.72 g/mol, XLogP of 15.02, 7 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;tert-butyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate;2-tert-butyl-3H-imidazo[4,5-h]quinoline-4,5-dione;2-ethyl-7-fluoro-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-nitro-3H-benzo[e]benzimidazole-4,5-dione;3-(2-methylpropanoyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 157217720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).