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

C29H29FN4O2 — CID 72812892

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

6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one (PubChem CID 72812892) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
• PubChem CID: 72812892
• Molecular Formula: C29H29FN4O2
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.23
• IUPAC Name: 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
• SMILES: CN1CCN(CCn2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)CC1
• InChI: InChI=1S/C29H29FN4O2/c1-32-10-12-33(13-11-32)14-15-34-27-9-6-20(17-26(27)31-29(34)35)16-25-23-5-3-2-4-21(23)19-36-28-18-22(30)7-8-24(25)28/h2-9,16-18H,10-15,19H2,1H3,(H,31,35)
• InChIKey: NZUTZHVMBFULDP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 53.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one (CID 72812892) is 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one.

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

The canonical SMILES for 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one is CN1CCN(CCn2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)CC1.

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

The InChIKey is NZUTZHVMBFULDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-32-10-12-33(13-11-32)14-15-34-27-9-6-20(17-26(27)31-29(34)35)16-25-23-5-3-2-4-21(23)19-36-28-18-22(30)7-8-24(25)28/h2-9,16-18H,10-15,19H2,1H3,(H,31,35).

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

6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one has a molecular weight of 484.58 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 72812892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).