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

C29H26N4O3 — CID 151143825

IUPAC3-[(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
SMILESC/C(=C1/c2ccc(-n3c(C(C)C)nc4ccccc43)cc2COc2cccc(C)c21)c1noc(=O)[nH]1
InChIInChI=1S/C29H26N4O3/c1-16(2)28-30-22-9-5-6-10-23(22)33(28)20-12-13-21-19(14-20)15-35-24-11-7-8-17(3)25(24)26(21)18(4)27-31-29(34)36-32-27/h5-14,16H,15H2,1-4H3,(H,31,32,34)/b26-18+
InChIKeyMWTPIVOAADBVQC-NLRVBDNBSA-N
MW478.55 g/mol
LogP6.01
Rot. Bonds3

About 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

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 (PubChem CID 151143825) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID151143825
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name3-[(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
SMILESC/C(=C1/c2ccc(-n3c(C(C)C)nc4ccccc43)cc2COc2cccc(C)c21)c1noc(=O)[nH]1
InChIInChI=1S/C29H26N4O3/c1-16(2)28-30-22-9-5-6-10-23(22)33(28)20-12-13-21-19(14-20)15-35-24-11-7-8-17(3)25(24)26(21)18(4)27-31-29(34)36-32-27/h5-14,16H,15H2,1-4H3,(H,31,32,34)/b26-18+
InChIKeyMWTPIVOAADBVQC-NLRVBDNBSA-N
XLogP6.01
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ly-2623091
CID 42636651
3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
CID 135567387
[5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]cyanamide
CID 57748780
[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]cyanamide
CID 57748781
3-[(1E)-1-[3-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136591486
2-(3-Methoxyphenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25116307
3-[(1E)-1-[8-[(2-ethylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136265679
3-[(1E)-1-[8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136265684
3-[(1E)-1-[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136364662
N-[1-[[(11E)-11-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]-2-propylbenzimidazol-4-yl]methanesulfonamide
CID 136376542
3-[(1E)-1-[2-fluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136397795
3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one
CID 162649849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C1/c2ccc(-n3c(C(C)C)nc4ccccc43)cc2COc2cccc(C)c21)c1noc(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is MWTPIVOAADBVQC-NLRVBDNBSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-16(2)28-30-22-9-5-6-10-23(22)33(28)20-12-13-21-19(14-20)15-35-24-11-7-8-17(3)25(24)26(21)18(4)27-31-29(34)36-32-27/h5-14,16H,15H2,1-4H3,(H,31,32,34)/b26-18+.
What are the key properties of 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?
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 has a molecular weight of 478.55 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151143825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).