3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

C28H22ClFN4O4 — CID 136591535

IUPAC3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C28H22ClFN4O4/c1-15(26-32-28(35)38-33-26)25-19-7-5-16(10-17(19)13-37-24-12-18(30)6-8-20(24)25)11-23-22(14-36-2)31-27-21(29)4-3-9-34(23)27/h3-10,12H,11,13-14H2,1-2H3,(H,32,33,35)/b25-15+
InChIKeyZIUZEZVWWPZBBQ-MFKUBSTISA-N
MW532.96 g/mol
LogP5.41
Rot. Bonds5

About 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136591535) has the molecular formula C28H22ClFN4O4 and a molecular weight of 532.96 g/mol. Its IUPAC name is 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136591535
Molecular FormulaC28H22ClFN4O4
Molecular Weight532.96 g/mol
Exact Mass532.13
IUPAC Name3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C28H22ClFN4O4/c1-15(26-32-28(35)38-33-26)25-19-7-5-16(10-17(19)13-37-24-12-18(30)6-8-20(24)25)11-23-22(14-36-2)31-27-21(29)4-3-9-34(23)27/h3-10,12H,11,13-14H2,1-2H3,(H,32,33,35)/b25-15+
InChIKeyZIUZEZVWWPZBBQ-MFKUBSTISA-N
XLogP5.41
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-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

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 136591535) is 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is COCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1.
What is the InChIKey of 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ZIUZEZVWWPZBBQ-MFKUBSTISA-N. The full InChI is InChI=1S/C28H22ClFN4O4/c1-15(26-32-28(35)38-33-26)25-19-7-5-16(10-17(19)13-37-24-12-18(30)6-8-20(24)25)11-23-22(14-36-2)31-27-21(29)4-3-9-34(23)27/h3-10,12H,11,13-14H2,1-2H3,(H,32,33,35)/b25-15+.
What are the key properties of 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 532.96 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[8-[[8-chloro-2-(methoxymethyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).