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

C29H22ClFN4O3 — CID 136591472

About 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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-[(6-chloro-2-cyclopropylimidazo[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 136591472) has the molecular formula C29H22ClFN4O3 and a molecular weight of 528.97 g/mol. Its IUPAC name is 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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 Name: 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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: 136591472
• Molecular Formula: C29H22ClFN4O3
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C/C(=C1/c2ccc(Cc3c(C4CC4)nc4ccc(Cl)cn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
• InChI: InChI=1S/C29H22ClFN4O3/c1-15(28-33-29(36)38-34-28)26-21-7-2-16(10-18(21)14-37-24-12-20(31)6-8-22(24)26)11-23-27(17-3-4-17)32-25-9-5-19(30)13-35(23)25/h2,5-10,12-13,17H,3-4,11,14H2,1H3,(H,33,34,36)/b26-15+
• InChIKey: ZOKBCLWPLALHLZ-CVKSISIWSA-N
• XLogP: 6.14
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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-[(6-chloro-2-cyclopropylimidazo[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 136591472) is 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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-[(6-chloro-2-cyclopropylimidazo[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-[(6-chloro-2-cyclopropylimidazo[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 C/C(=C1/c2ccc(Cc3c(C4CC4)nc4ccc(Cl)cn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1.

What is the InChIKey of 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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 ZOKBCLWPLALHLZ-CVKSISIWSA-N. The full InChI is InChI=1S/C29H22ClFN4O3/c1-15(28-33-29(36)38-34-28)26-21-7-2-16(10-18(21)14-37-24-12-20(31)6-8-22(24)26)11-23-27(17-3-4-17)32-25-9-5-19(30)13-35(23)25/h2,5-10,12-13,17H,3-4,11,14H2,1H3,(H,33,34,36)/b26-15+.

What are the key properties of 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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-[(6-chloro-2-cyclopropylimidazo[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 528.97 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E)-1-[8-[(6-chloro-2-cyclopropylimidazo[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 136591472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).