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

C28H22FN3O3 — CID 136591594

IUPAC3-[(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
SMILESC/C(=C1/c2ccc(Cc3c(C)[nH]c4ccccc34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIInChI=1S/C28H22FN3O3/c1-15(27-31-28(33)35-32-27)26-20-9-7-17(12-23-16(2)30-24-6-4-3-5-21(23)24)11-18(20)14-34-25-13-19(29)8-10-22(25)26/h3-11,13,30H,12,14H2,1-2H3,(H,31,32,33)/b26-15+
InChIKeyADFQIDXAXALYRW-CVKSISIWSA-N
MW467.50 g/mol
LogP5.75
Rot. Bonds3

About 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

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 (PubChem CID 136591594) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID136591594
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name3-[(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
SMILESC/C(=C1/c2ccc(Cc3c(C)[nH]c4ccccc34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIInChI=1S/C28H22FN3O3/c1-15(27-31-28(33)35-32-27)26-20-9-7-17(12-23-16(2)30-24-6-4-3-5-21(23)24)11-18(20)14-34-25-13-19(29)8-10-22(25)26/h3-11,13,30H,12,14H2,1-2H3,(H,31,32,33)/b26-15+
InChIKeyADFQIDXAXALYRW-CVKSISIWSA-N
XLogP5.75
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C1/c2ccc(Cc3c(C)[nH]c4ccccc34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is ADFQIDXAXALYRW-CVKSISIWSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-15(27-31-28(33)35-32-27)26-20-9-7-17(12-23-16(2)30-24-6-4-3-5-21(23)24)11-18(20)14-34-25-13-19(29)8-10-22(25)26/h3-11,13,30H,12,14H2,1-2H3,(H,31,32,33)/b26-15+.
What are the key properties of 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?
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 has a molecular weight of 467.50 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136591594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).