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

C34H37FN4O3 — CID 68513549

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

6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 68513549) has the molecular formula C34H37FN4O3 and a molecular weight of 568.69 g/mol. Its IUPAC name is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 68513549
• Molecular Formula: C34H37FN4O3
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.28
• IUPAC Name: 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: C[C@H](CN1CCOCC1)N1CCC(n2c(=O)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1
• InChI: InChI=1S/C34H37FN4O3/c1-23(21-37-14-16-41-17-15-37)38-12-10-27(11-13-38)39-32-9-6-24(19-31(32)36-34(39)40)18-30-28-5-3-2-4-25(28)22-42-33-20-26(35)7-8-29(30)33/h2-9,18-20,23,27H,10-17,21-22H2,1H3,(H,36,40)/b30-18+/t23-/m1/s1
• InChIKey: JOBZSDVLRQJXSF-VFJHFUSOSA-N
• XLogP: 5.31
• TPSA: 62.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 68513549) is 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

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

The canonical SMILES for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@H](CN1CCOCC1)N1CCC(n2c(=O)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)CC1.

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

The InChIKey is JOBZSDVLRQJXSF-VFJHFUSOSA-N. The full InChI is InChI=1S/C34H37FN4O3/c1-23(21-37-14-16-41-17-15-37)38-12-10-27(11-13-38)39-32-9-6-24(19-31(32)36-34(39)40)18-30-28-5-3-2-4-25(28)22-42-33-20-26(35)7-8-29(30)33/h2-9,18-20,23,27H,10-17,21-22H2,1H3,(H,36,40)/b30-18+/t23-/m1/s1.

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

6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 568.69 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[1-[(2R)-1-morpholin-4-ylpropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 68513549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).