3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

C28H24FN5O3 — CID 136591574

IUPAC3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCNCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)c1noc(=O)[nH]1
InChIInChI=1S/C28H24FN5O3/c1-16(27-32-28(35)37-33-27)26-20-9-7-17(11-18(20)15-36-24-12-19(29)8-10-21(24)26)14-34-23-6-4-3-5-22(23)31-25(34)13-30-2/h3-12,30H,13-15H2,1-2H3,(H,32,33,35)/b26-16-
InChIKeyMJOAFQDNSBNJAV-QQXSKIMKSA-N
MW497.53 g/mol
LogP4.49
Rot. Bonds5

About 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136591574) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136591574
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCNCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)c1noc(=O)[nH]1
InChIInChI=1S/C28H24FN5O3/c1-16(27-32-28(35)37-33-27)26-20-9-7-17(11-18(20)15-36-24-12-19(29)8-10-21(24)26)14-34-23-6-4-3-5-22(23)31-25(34)13-30-2/h3-12,30H,13-15H2,1-2H3,(H,32,33,35)/b26-16-
InChIKeyMJOAFQDNSBNJAV-QQXSKIMKSA-N
XLogP4.49
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591546
3-[(1E)-1-[3-fluoro-8-[[2-(1-methylcyclopropyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591555
3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one
CID 136591459
3-[(1E)-1-[8-[[4-chloro-2-(methoxymethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591625
(2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 90197620
3-[(1E)-1-[3-fluoro-8-[(2-propylimidazo[1,2-a]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591608
3-[(1E)-1-[3-fluoro-8-[(2-methyl-1H-indol-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591594
3-[1-[3-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 137019713
(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721393
(2E)-2-[3-fluoro-8-[[4-(hydroxymethyl)-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721360
3-[1-[6-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136649602
(2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 90197184

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 136591574) is 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is CNCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)c1noc(=O)[nH]1.
What is the InChIKey of 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MJOAFQDNSBNJAV-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-16(27-32-28(35)37-33-27)26-20-9-7-17(11-18(20)15-36-24-12-19(29)8-10-21(24)26)14-34-23-6-4-3-5-22(23)31-25(34)13-30-2/h3-12,30H,13-15H2,1-2H3,(H,32,33,35)/b26-16-.
What are the key properties of 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 497.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-1-[3-fluoro-8-[[2-(methylaminomethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136591574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).