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

C28H25N5O3 — CID 137019713

About 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

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 (PubChem CID 137019713) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137019713
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 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
• SMILES: CC(=C1c2ccccc2COc2cc(Cn3c(C)nc4c(C)cc(C)nc43)ccc21)c1noc(=O)[nH]1
• InChI: InChI=1S/C28H25N5O3/c1-15-11-16(2)29-27-25(15)30-18(4)33(27)13-19-9-10-22-23(12-19)35-14-20-7-5-6-8-21(20)24(22)17(3)26-31-28(34)36-32-26/h5-12H,13-14H2,1-4H3,(H,31,32,34)
• InChIKey: ZHDFPJPHTMXTDS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=C1c2ccccc2COc2cc(Cn3c(C)nc4c(C)cc(C)nc43)ccc21)c1noc(=O)[nH]1.

What is the InChIKey of 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?

The InChIKey is ZHDFPJPHTMXTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-15-11-16(2)29-27-25(15)30-18(4)33(27)13-19-9-10-22-23(12-19)35-14-20-7-5-6-8-21(20)24(22)17(3)26-31-28(34)36-32-26/h5-12H,13-14H2,1-4H3,(H,31,32,34).

What are the key properties of 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?

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 has a molecular weight of 479.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137019713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).