3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one

C28H25N5O3 — CID 136652801

IUPAC3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1C2=Cc1noc(=O)[nH]1
InChIInChI=1S/C28H25N5O3/c1-4-25-31-26-16(2)11-17(3)29-27(26)33(25)14-18-9-10-20-19(12-18)15-35-23-8-6-5-7-21(23)22(20)13-24-30-28(34)36-32-24/h5-13H,4,14-15H2,1-3H3,(H,30,32,34)
InChIKeyVBTIITHEZLAZJX-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.82
Rot. Bonds4

About 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136652801) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136652801
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1C2=Cc1noc(=O)[nH]1
InChIInChI=1S/C28H25N5O3/c1-4-25-31-26-16(2)11-17(3)29-27(26)33(25)14-18-9-10-20-19(12-18)15-35-23-8-6-5-7-21(23)22(20)13-24-30-28(34)36-32-24/h5-13H,4,14-15H2,1-3H3,(H,30,32,34)
InChIKeyVBTIITHEZLAZJX-UHFFFAOYSA-N
XLogP4.82
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one (CID 136652801) is 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1C2=Cc1noc(=O)[nH]1.
What is the InChIKey of 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VBTIITHEZLAZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-4-25-31-26-16(2)11-17(3)29-27(26)33(25)14-18-9-10-20-19(12-18)15-35-23-8-6-5-7-21(23)22(20)13-24-30-28(34)36-32-24/h5-13H,4,14-15H2,1-3H3,(H,30,32,34).
What are the key properties of 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 479.54 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136652801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).