3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

C29H23ClN4O3 — CID 135937199

About 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135937199) has the molecular formula C29H23ClN4O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135937199
• Molecular Formula: C29H23ClN4O3
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C/C(=C1\c2ccccc2COc2cc(-n3c(C4CC4)nc4c(Cl)cc(C)cc43)ccc21)c1noc(=O)[nH]1
• InChI: InChI=1S/C29H23ClN4O3/c1-15-11-22(30)26-23(12-15)34(28(31-26)17-7-8-17)19-9-10-21-24(13-19)36-14-18-5-3-4-6-20(18)25(21)16(2)27-32-29(35)37-33-27/h3-6,9-13,17H,7-8,14H2,1-2H3,(H,32,33,35)/b25-16-
• InChIKey: GUNWGACYKPSOFY-XYGWBWBKSA-N
• XLogP: 6.41
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 135937199) is 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is C/C(=C1\c2ccccc2COc2cc(-n3c(C4CC4)nc4c(Cl)cc(C)cc43)ccc21)c1noc(=O)[nH]1.

What is the InChIKey of 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is GUNWGACYKPSOFY-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H23ClN4O3/c1-15-11-22(30)26-23(12-15)34(28(31-26)17-7-8-17)19-9-10-21-24(13-19)36-14-18-5-3-4-6-20(18)25(21)16(2)27-32-29(35)37-33-27/h3-6,9-13,17H,7-8,14H2,1-2H3,(H,32,33,35)/b25-16-.

What are the key properties of 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 510.98 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-1-[3-(4-chloro-2-cyclopropyl-6-methylbenzimidazol-1-yl)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135937199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).