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

C115H101F2N17O20 — CID 159317707

IUPAC7-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
SMILESCC(C)c1nc2c([nH]1)C(=O)C(=O)c1cc(F)ccc1-2.CC(C)c1nc2c([nH]1)C(=O)C(=O)c1cc(N(C)C)ccc1-2.CC(C)c1nc2c(n1C(=O)C1CC1)-c1ccc(CC(=O)C3CC3)cc1C(=O)C2=O.CC(C)c1nc2c(n1C(=O)C1CC1)C(=O)C(=O)c1cc(CC(=O)C3CC3)ccc1-2.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/2C23H22N2O4.C16H17N3O2.C14H11FN2O2.C13H9FN2O2.C13H9N3O4.C13H11N3O2/c1-11(2)22-24-18-19(25(22)23(29)14-6-7-14)15-8-3-12(10-17(26)13-4-5-13)9-16(15)20(27)21(18)28;1-11(2)22-24-18-15-8-3-12(10-17(26)13-4-5-13)9-16(15)20(27)21(28)19(18)25(22)23(29)14-6-7-14;1-8(2)16-17-12-10-6-5-9(19(3)4)7-11(10)14(20)15(21)13(12)18-16;1-6(2)14-16-10-8-4-3-7(15)5-9(8)12(18)13(19)11(10)17-14;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/h2*3,8-9,11,13-14H,4-7,10H2,1-2H3;5-8H,1-4H3,(H,17,18);3-6H,1-2H3,(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)
InChIKeyLDIVWSKFJUPMAY-UHFFFAOYSA-N
MW2079.17 g/mol
LogP18.30
Rot. Bonds17

About 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

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 (PubChem CID 159317707) has the molecular formula C115H101F2N17O20 and a molecular weight of 2079.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID159317707
Molecular FormulaC115H101F2N17O20
Molecular Weight2079.17 g/mol
Exact Mass2077.74
IUPAC Name7-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
SMILESCC(C)c1nc2c([nH]1)C(=O)C(=O)c1cc(F)ccc1-2.CC(C)c1nc2c([nH]1)C(=O)C(=O)c1cc(N(C)C)ccc1-2.CC(C)c1nc2c(n1C(=O)C1CC1)-c1ccc(CC(=O)C3CC3)cc1C(=O)C2=O.CC(C)c1nc2c(n1C(=O)C1CC1)C(=O)C(=O)c1cc(CC(=O)C3CC3)ccc1-2.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/2C23H22N2O4.C16H17N3O2.C14H11FN2O2.C13H9FN2O2.C13H9N3O4.C13H11N3O2/c1-11(2)22-24-18-19(25(22)23(29)14-6-7-14)15-8-3-12(10-17(26)13-4-5-13)9-16(15)20(27)21(18)28;1-11(2)22-24-18-15-8-3-12(10-17(26)13-4-5-13)9-16(15)20(27)21(28)19(18)25(22)23(29)14-6-7-14;1-8(2)16-17-12-10-6-5-9(19(3)4)7-11(10)14(20)15(21)13(12)18-16;1-6(2)14-16-10-8-4-3-7(15)5-9(8)12(18)13(19)11(10)17-14;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/h2*3,8-9,11,13-14H,4-7,10H2,1-2H3;5-8H,1-4H3,(H,17,18);3-6H,1-2H3,(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)
InChIKeyLDIVWSKFJUPMAY-UHFFFAOYSA-N
XLogP18.30
TPSA558.70 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002079.17
LogP ≤ 518.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc2c([nH]1)C(=O)C(=O)c1cc(F)ccc1-2.CC(C)c1nc2c([nH]1)C(=O)C(=O)c1cc(N(C)C)ccc1-2.CC(C)c1nc2c(n1C(=O)C1CC1)-c1ccc(CC(=O)C3CC3)cc1C(=O)C2=O.CC(C)c1nc2c(n1C(=O)C1CC1)C(=O)C(=O)c1cc(CC(=O)C3CC3)ccc1-2.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;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?
The InChIKey is LDIVWSKFJUPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22N2O4.C16H17N3O2.C14H11FN2O2.C13H9FN2O2.C13H9N3O4.C13H11N3O2/c1-11(2)22-24-18-19(25(22)23(29)14-6-7-14)15-8-3-12(10-17(26)13-4-5-13)9-16(15)20(27)21(18)28;1-11(2)22-24-18-15-8-3-12(10-17(26)13-4-5-13)9-16(15)20(27)21(28)19(18)25(22)23(29)14-6-7-14;1-8(2)16-17-12-10-6-5-9(19(3)4)7-11(10)14(20)15(21)13(12)18-16;1-6(2)14-16-10-8-4-3-7(15)5-9(8)12(18)13(19)11(10)17-14;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/h2*3,8-9,11,13-14H,4-7,10H2,1-2H3;5-8H,1-4H3,(H,17,18);3-6H,1-2H3,(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;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?
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 has a molecular weight of 2079.17 g/mol, XLogP of 18.30, 17 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159317707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).