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

C28H26FN3O2 — CID 91246837

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

3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one (PubChem CID 91246837) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
• PubChem CID: 91246837
• Molecular Formula: C28H26FN3O2
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.20
• IUPAC Name: 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
• SMILES: CCN1CC[C@@H](n2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)C1
• InChI: InChI=1S/C28H26FN3O2/c1-2-31-12-11-21(16-31)32-26-10-7-18(14-25(26)30-28(32)33)13-24-22-6-4-3-5-19(22)17-34-27-15-20(29)8-9-23(24)27/h3-10,13-15,21H,2,11-12,16-17H2,1H3,(H,30,33)/t21-/m1/s1
• InChIKey: OXPKXELRGGZRDT-OAQYLSRUSA-N
• XLogP: 5.22
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	5.22
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-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one (CID 91246837) is 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one.

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

The canonical SMILES for 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one is CCN1CC[C@@H](n2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)C1.

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

The InChIKey is OXPKXELRGGZRDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-2-31-12-11-21(16-31)32-26-10-7-18(14-25(26)30-28(32)33)13-24-22-6-4-3-5-19(22)17-34-27-15-20(29)8-9-23(24)27/h3-10,13-15,21H,2,11-12,16-17H2,1H3,(H,30,33)/t21-/m1/s1.

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

3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one has a molecular weight of 455.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-ethylpyrrolidin-3-yl]-6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 91246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).