ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one

C31H36FN3O2 — CID 143075593

About ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one

ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one (PubChem CID 143075593) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
• PubChem CID: 143075593
• Molecular Formula: C31H36FN3O2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.28
• IUPAC Name: ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one
• SMILES: CC.CCNCCC(CC)n1c(=O)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
• InChI: InChI=1S/C29H30FN3O2.C2H6/c1-3-22(13-14-31-4-2)33-27-12-9-19(16-26(27)32-29(33)34)15-25-23-8-6-5-7-20(23)18-35-28-17-21(30)10-11-24(25)28;1-2/h5-12,15-17,22,31H,3-4,13-14,18H2,1-2H3,(H,32,34);1-2H3/b25-15+
• InChIKey: OTTYKYGNNQYNMT-BUWMAIPZSA-N
• XLogP: 6.93
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one?

The IUPAC name of ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one (CID 143075593) is ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one.

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

The canonical SMILES for ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one is CC.CCNCCC(CC)n1c(=O)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21.

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

The InChIKey is OTTYKYGNNQYNMT-BUWMAIPZSA-N. The full InChI is InChI=1S/C29H30FN3O2.C2H6/c1-3-22(13-14-31-4-2)33-27-12-9-19(16-26(27)32-29(33)34)15-25-23-8-6-5-7-20(23)18-35-28-17-21(30)10-11-24(25)28;1-2/h5-12,15-17,22,31H,3-4,13-14,18H2,1-2H3,(H,32,34);1-2H3/b25-15+;.

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

ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one has a molecular weight of 501.65 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[1-(ethylamino)pentan-3-yl]-6-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 143075593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).