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

C30H25FN4O3 — CID 136591555

IUPAC3-[(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
SMILESC/C(=C1/c2ccc(Cn3c(C4(C)CC4)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIInChI=1S/C30H25FN4O3/c1-17(27-33-29(36)38-34-27)26-21-9-7-18(13-19(21)16-37-25-14-20(31)8-10-22(25)26)15-35-24-6-4-3-5-23(24)32-28(35)30(2)11-12-30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,33,34,36)/b26-17+
InChIKeyFPZRIAPCQDJXMM-YZSQISJMSA-N
MW508.55 g/mol
LogP5.82
Rot. Bonds4

About 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

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 (PubChem CID 136591555) has the molecular formula C30H25FN4O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID136591555
Molecular FormulaC30H25FN4O3
Molecular Weight508.55 g/mol
Exact Mass508.19
IUPAC Name3-[(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
SMILESC/C(=C1/c2ccc(Cn3c(C4(C)CC4)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIInChI=1S/C30H25FN4O3/c1-17(27-33-29(36)38-34-27)26-21-9-7-18(13-19(21)16-37-25-14-20(31)8-10-22(25)26)15-35-24-6-4-3-5-23(24)32-28(35)30(2)11-12-30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,33,34,36)/b26-17+
InChIKeyFPZRIAPCQDJXMM-YZSQISJMSA-N
XLogP5.82
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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
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
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
(2Z)-2-[8-[[2-[(dimethylamino)methyl]benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 90197620
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
3-[(1E)-1-[1-methyl-8-(2-propan-2-ylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 151143825
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
(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
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C1/c2ccc(Cn3c(C4(C)CC4)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is FPZRIAPCQDJXMM-YZSQISJMSA-N. The full InChI is InChI=1S/C30H25FN4O3/c1-17(27-33-29(36)38-34-27)26-21-9-7-18(13-19(21)16-37-25-14-20(31)8-10-22(25)26)15-35-24-6-4-3-5-23(24)32-28(35)30(2)11-12-30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,33,34,36)/b26-17+.
What are the key properties of 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?
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 has a molecular weight of 508.55 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136591555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).