N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C25H27FN6O2 — CID 166083878

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083878) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166083878
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c4c(ccc3[nH]2)CCCC4)n1
• InChI: InChI=1S/C25H27FN6O2/c26-18-6-3-11-28-20(18)14-29-25(33)21-15-34-23(31-21)10-13-27-12-9-22-30-19-8-7-16-4-1-2-5-17(16)24(19)32-22/h3,6-8,11,15,27H,1-2,4-5,9-10,12-14H2,(H,29,33)(H,30,32)
• InChIKey: ICKCDGDPQYORSG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 166083878) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c4c(ccc3[nH]2)CCCC4)n1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is ICKCDGDPQYORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c26-18-6-3-11-28-20(18)14-29-25(33)21-15-34-23(31-21)10-13-27-12-9-22-30-19-8-7-16-4-1-2-5-17(16)24(19)32-22/h3,6-8,11,15,27H,1-2,4-5,9-10,12-14H2,(H,29,33)(H,30,32).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).