2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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

C90H66F4N12O12 — CID 158111324

IUPAC2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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
SMILESCC(C)c1nc2c(n1Cc1cccnc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccncc1)C(=O)C(=O)c1ccccc1-2.CC(F)(F)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.Cn1c(COc2ccc(F)cc2)nc2c1C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(COc3ccc(F)cc3)nc2-c2ccccc21
InChIInChI=1S/2C20H17N3O2.C19H13FN2O3.C18H11FN2O3.C13H8F2N2O2/c1-12(2)20-22-16-14-7-3-4-8-15(14)18(24)19(25)17(16)23(20)11-13-6-5-9-21-10-13;1-12(2)20-22-16-14-5-3-4-6-15(14)18(24)19(25)17(16)23(20)11-13-7-9-21-10-8-13;1-22-15(10-25-12-8-6-11(20)7-9-12)21-16-13-4-2-3-5-14(13)18(23)19(24)17(16)22;19-10-5-7-11(8-6-10)24-9-14-20-15-12-3-1-2-4-13(12)17(22)18(23)16(15)21-14;1-13(14,15)12-16-8-6-4-2-3-5-7(6)10(18)11(19)9(8)17-12/h2*3-10,12H,11H2,1-2H3;2-9H,10H2,1H3;1-8H,9H2,(H,20,21);2-5H,1H3,(H,16,17)
InChIKeyFQLVJAHCGPFPPN-UHFFFAOYSA-N
MW1583.58 g/mol
LogP15.92
Rot. Bonds13

About 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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 (PubChem CID 158111324) has the molecular formula C90H66F4N12O12 and a molecular weight of 1583.58 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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
PubChem CID158111324
Molecular FormulaC90H66F4N12O12
Molecular Weight1583.58 g/mol
Exact Mass1582.49
IUPAC Name2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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
SMILESCC(C)c1nc2c(n1Cc1cccnc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccncc1)C(=O)C(=O)c1ccccc1-2.CC(F)(F)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.Cn1c(COc2ccc(F)cc2)nc2c1C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(COc3ccc(F)cc3)nc2-c2ccccc21
InChIInChI=1S/2C20H17N3O2.C19H13FN2O3.C18H11FN2O3.C13H8F2N2O2/c1-12(2)20-22-16-14-7-3-4-8-15(14)18(24)19(25)17(16)23(20)11-13-6-5-9-21-10-13;1-12(2)20-22-16-14-5-3-4-6-15(14)18(24)19(25)17(16)23(20)11-13-7-9-21-10-8-13;1-22-15(10-25-12-8-6-11(20)7-9-12)21-16-13-4-2-3-5-14(13)18(23)19(24)17(16)22;19-10-5-7-11(8-6-10)24-9-14-20-15-12-3-1-2-4-13(12)17(22)18(23)16(15)21-14;1-13(14,15)12-16-8-6-4-2-3-5-7(6)10(18)11(19)9(8)17-12/h2*3-10,12H,11H2,1-2H3;2-9H,10H2,1H3;1-8H,9H2,(H,20,21);2-5H,1H3,(H,16,17)
InChIKeyFQLVJAHCGPFPPN-UHFFFAOYSA-N
XLogP15.92
TPSA325.76 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.58
LogP ≤ 515.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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 with MolForge

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Related Compounds

(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 144912177
2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione
CID 155354802
2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;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
CID 157637136
2-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-5-methyl-4-phenyl-1H-imidazole;2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-methyl-4-phenyl-1H-imidazole;4-(4-fluorophenyl)-5-methyl-2-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]-1H-imidazole;5-methyl-4-phenyl-2-[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]-1H-imidazole;5-methyl-4-phenyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1H-imidazole
CID 158033693
1-(3H-benzimidazol-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-phenylbutane-1,4-dione;1-(1H-indol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1H-indol-5-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(1H-indol-5-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 160191476
1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-imidazol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylpyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methylpyrrolo[3,2-b]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 160680315
2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;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
CID 161373924
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
1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-5-carboxamide;1H-imidazole-5-carboxamide
CID 118240629
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-phenylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine;2-(5-fluoro-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 157206777
2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione
CID 157287298
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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?
The IUPAC name of 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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 (CID 158111324) is 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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.
What is the SMILES notation for 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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?
The canonical SMILES for 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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 is CC(C)c1nc2c(n1Cc1cccnc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccncc1)C(=O)C(=O)c1ccccc1-2.CC(F)(F)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.Cn1c(COc2ccc(F)cc2)nc2c1C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(COc3ccc(F)cc3)nc2-c2ccccc21.
What is the InChIKey of 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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?
The InChIKey is FQLVJAHCGPFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N3O2.C19H13FN2O3.C18H11FN2O3.C13H8F2N2O2/c1-12(2)20-22-16-14-7-3-4-8-15(14)18(24)19(25)17(16)23(20)11-13-6-5-9-21-10-13;1-12(2)20-22-16-14-5-3-4-6-15(14)18(24)19(25)17(16)23(20)11-13-7-9-21-10-8-13;1-22-15(10-25-12-8-6-11(20)7-9-12)21-16-13-4-2-3-5-14(13)18(23)19(24)17(16)22;19-10-5-7-11(8-6-10)24-9-14-20-15-12-3-1-2-4-13(12)17(22)18(23)16(15)21-14;1-13(14,15)12-16-8-6-4-2-3-5-7(6)10(18)11(19)9(8)17-12/h2*3-10,12H,11H2,1-2H3;2-9H,10H2,1H3;1-8H,9H2,(H,20,21);2-5H,1H3,(H,16,17).
What are the key properties of 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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 has a molecular weight of 1583.58 g/mol, XLogP of 15.92, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[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 is sourced from PubChem (CID 158111324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).