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

C86H80FN11O14 — CID 157326818

IUPACtert-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
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.COc1ccc(Cn2c(C(C)C)nc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C22H20N2O3.C19H20N2O4.C18H18N2O3.C14H13N3O2.C13H9FN2O2/c1-13(2)22-23-18-16-6-4-5-7-17(16)20(25)21(26)19(18)24(22)12-14-8-10-15(27-3)11-9-14;1-10(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/h4-11,13H,12H2,1-3H3;6-10H,1-5H3;5-10H,1-4H3;4-6H,1-3H3,(H,16,17);3-5H,2H2,1H3,(H,15,16)
InChIKeyBEVBLBWEIGLHTI-UHFFFAOYSA-N
MW1510.65 g/mol
LogP15.60
Rot. Bonds8

About 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

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 (PubChem CID 157326818) has the molecular formula C86H80FN11O14 and a molecular weight of 1510.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157326818
Molecular FormulaC86H80FN11O14
Molecular Weight1510.65 g/mol
Exact Mass1509.59
IUPAC Nametert-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
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.COc1ccc(Cn2c(C(C)C)nc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C22H20N2O3.C19H20N2O4.C18H18N2O3.C14H13N3O2.C13H9FN2O2/c1-13(2)22-23-18-16-6-4-5-7-17(16)20(25)21(26)19(18)24(22)12-14-8-10-15(27-3)11-9-14;1-10(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/h4-11,13H,12H2,1-3H3;6-10H,1-5H3;5-10H,1-4H3;4-6H,1-3H3,(H,16,17);3-5H,2H2,1H3,(H,15,16)
InChIKeyBEVBLBWEIGLHTI-UHFFFAOYSA-N
XLogP15.60
TPSA347.01 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.65
LogP ≤ 515.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.COc1ccc(Cn2c(C(C)C)nc3c2C(=O)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is BEVBLBWEIGLHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.C19H20N2O4.C18H18N2O3.C14H13N3O2.C13H9FN2O2/c1-13(2)22-23-18-16-6-4-5-7-17(16)20(25)21(26)19(18)24(22)12-14-8-10-15(27-3)11-9-14;1-10(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/h4-11,13H,12H2,1-3H3;6-10H,1-5H3;5-10H,1-4H3;4-6H,1-3H3,(H,16,17);3-5H,2H2,1H3,(H,15,16).
What are the key properties of 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?
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 has a molecular weight of 1510.65 g/mol, XLogP of 15.60, 8 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157326818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).