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

C29H28FN3O2 — CID 11454182

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

3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one (PubChem CID 11454182) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
• PubChem CID: 11454182
• Molecular Formula: C29H28FN3O2
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.22
• IUPAC Name: 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
• SMILES: CCN1CCC(n2c(=O)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1
• InChI: InChI=1S/C29H28FN3O2/c1-2-32-13-11-22(12-14-32)33-27-10-7-19(16-26(27)31-29(33)34)15-25-23-6-4-3-5-20(23)18-35-28-17-21(30)8-9-24(25)28/h3-10,15-17,22H,2,11-14,18H2,1H3,(H,31,34)/b25-15+
• InChIKey: BPABYIZTTNZLAW-MFKUBSTISA-N
• XLogP: 5.61
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	5.61
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 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one (CID 11454182) is 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one.

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

The canonical SMILES for 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one is CCN1CCC(n2c(=O)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1.

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

The InChIKey is BPABYIZTTNZLAW-MFKUBSTISA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-2-32-13-11-22(12-14-32)33-27-10-7-19(16-26(27)31-29(33)34)15-25-23-6-4-3-5-20(23)18-35-28-17-21(30)8-9-24(25)28/h3-10,15-17,22H,2,11-14,18H2,1H3,(H,31,34)/b25-15+.

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

3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one has a molecular weight of 469.56 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylpiperidin-4-yl)-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11454182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).