6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one

C29H27F2N3O2 — CID 72835860

About 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one

6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one (PubChem CID 72835860) has the molecular formula C29H27F2N3O2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one
• PubChem CID: 72835860
• Molecular Formula: C29H27F2N3O2
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.21
• IUPAC Name: 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one
• SMILES: CCN1CCC(n2c(=O)[nH]c3cc(C=C4c5ccc(F)cc5OCc5c(F)cccc54)ccc32)CC1
• InChI: InChI=1S/C29H27F2N3O2/c1-2-33-12-10-20(11-13-33)34-27-9-6-18(15-26(27)32-29(34)35)14-23-21-4-3-5-25(31)24(21)17-36-28-16-19(30)7-8-22(23)28/h3-9,14-16,20H,2,10-13,17H2,1H3,(H,32,35)
• InChIKey: YNQDRLZXXFNOPI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one?

The IUPAC name of 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one (CID 72835860) is 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one.

What is the SMILES notation for 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one?

The canonical SMILES for 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one is CCN1CCC(n2c(=O)[nH]c3cc(C=C4c5ccc(F)cc5OCc5c(F)cccc54)ccc32)CC1.

What is the InChIKey of 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one?

The InChIKey is YNQDRLZXXFNOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O2/c1-2-33-12-10-20(11-13-33)34-27-9-6-18(15-26(27)32-29(34)35)14-23-21-4-3-5-25(31)24(21)17-36-28-16-19(30)7-8-22(23)28/h3-9,14-16,20H,2,10-13,17H2,1H3,(H,32,35).

What are the key properties of 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one?

6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 487.55 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,7-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-(1-ethylpiperidin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 72835860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).