3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one

C37H22N8O3 — CID 141220961

IUPAC3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1c(-c2ncc[nH]2)cc(-c2n[nH]c3ccccc23)c(-c2cccc3nonc23)c1-c1cc2ccccc2o1
InChIInChI=1S/C37H22N8O3/c46-37-40-26-12-4-5-14-28(26)45(37)35-24(36-38-16-17-39-36)19-23(33-21-9-2-3-11-25(21)41-42-33)31(22-10-7-13-27-34(22)44-48-43-27)32(35)30-18-20-8-1-6-15-29(20)47-30/h1-19H,(H,38,39)(H,40,46)(H,41,42)
InChIKeyXYOLYYSHYMNUBF-UHFFFAOYSA-N
MW626.64 g/mol
LogP7.87
Rot. Bonds5

About 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one

3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one (PubChem CID 141220961) has the molecular formula C37H22N8O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one
PubChem CID141220961
Molecular FormulaC37H22N8O3
Molecular Weight626.64 g/mol
Exact Mass626.18
IUPAC Name3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1c(-c2ncc[nH]2)cc(-c2n[nH]c3ccccc23)c(-c2cccc3nonc23)c1-c1cc2ccccc2o1
InChIInChI=1S/C37H22N8O3/c46-37-40-26-12-4-5-14-28(26)45(37)35-24(36-38-16-17-39-36)19-23(33-21-9-2-3-11-25(21)41-42-33)31(22-10-7-13-27-34(22)44-48-43-27)32(35)30-18-20-8-1-6-15-29(20)47-30/h1-19H,(H,38,39)(H,40,46)(H,41,42)
InChIKeyXYOLYYSHYMNUBF-UHFFFAOYSA-N
XLogP7.87
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

(2S)-2-amino-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 68274171
N-[5-[7-[4-[2-[(4Z,5E)-4-[(E)-2-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-fluorobut-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]furan-3-yl]-4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 145034162
N-[5-[7-fluoro-8-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide
CID 145037079
4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-[2-(difluoromethyl)-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-[7-(1,4-dimethylpyrazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 158143448
6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one;6-[3-(2,1,3-benzoxadiazol-5-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,6-difluoro-4-methylphenyl)methyl]quinazolin-4-one;1-[(2,6-difluoro-4-methylphenyl)methyl]-6-[3-(1H-indol-4-yl)-2-(trifluoromethyl)phenoxy]quinazolin-4-one;1-[(2,6-difluoro-4-methylphenyl)methyl]-6-[3-(5-methyl-1-phenylpyrazol-4-yl)-2-(trifluoromethyl)phenoxy]quinazolin-4-one
CID 159317258
(5R)-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-methyl-1-phenylpyrazol-4-yl)phenyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[6-(trifluoromethyl)-1H-benzimidazol-4-yl]phenyl]imidazolidine-2,4-dione
CID 160868295
N-(1H-benzimidazol-4-ylmethyl)-3-ethoxy-N-methyl-4-(1H-pyrazol-5-yl)benzamide;3-(2,2-difluoroethoxy)-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide;3-(difluoromethoxy)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)benzamide;3-(fluoromethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;N-(1H-indazol-7-ylmethyl)-3-(methoxymethyl)-N-methyl-4-phenylbenzamide
CID 167555498
1-[6-dibenzofuran-1-yl-7-pyridin-2-yl-4-[3-[3-(4-quinoxalin-2-ylquinazolin-2-yl)-2H-isoindol-1-yl]-1-benzofuran-2-yl]-1H-benzimidazol-5-yl]-9H-carbazole
CID 91138482
7-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-1H-benzimidazole
CID 91806154
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
4-[1-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1H-indazol-4-yl)-8-methoxypyrido[4,3-b]indol-5-yl]-1H-indol-5-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 129214096
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137099571

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one (CID 141220961) is 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1-c1c(-c2ncc[nH]2)cc(-c2n[nH]c3ccccc23)c(-c2cccc3nonc23)c1-c1cc2ccccc2o1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one?
The InChIKey is XYOLYYSHYMNUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N8O3/c46-37-40-26-12-4-5-14-28(26)45(37)35-24(36-38-16-17-39-36)19-23(33-21-9-2-3-11-25(21)41-42-33)31(22-10-7-13-27-34(22)44-48-43-27)32(35)30-18-20-8-1-6-15-29(20)47-30/h1-19H,(H,38,39)(H,40,46)(H,41,42).
What are the key properties of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one?
3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one has a molecular weight of 626.64 g/mol, XLogP of 7.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-6-(1H-imidazol-2-yl)-4-(1H-indazol-3-yl)phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 141220961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).