1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C27H27FN4O2S — CID 45232860

About 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 45232860) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• PubChem CID: 45232860
• Molecular Formula: C27H27FN4O2S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.18
• IUPAC Name: 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• SMILES: O=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCCCC1c1nc2ccc(F)cc2[nH]1
• InChI: InChI=1S/C27H27FN4O2S/c28-20-8-9-21-22(13-20)30-27(29-21)23-6-3-4-11-32(23)26(33)16-31-14-18-5-1-2-7-24(18)34-25(15-31)19-10-12-35-17-19/h1-2,5,7-10,12-13,17,23,25H,3-4,6,11,14-16H2,(H,29,30)
• InChIKey: ACQBQMCFXOWWJF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?

The IUPAC name of 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 45232860) is 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

What is the SMILES notation for 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?

The canonical SMILES for 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is O=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCCCC1c1nc2ccc(F)cc2[nH]1.

What is the InChIKey of 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?

The InChIKey is ACQBQMCFXOWWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c28-20-8-9-21-22(13-20)30-27(29-21)23-6-3-4-11-32(23)26(33)16-31-14-18-5-1-2-7-24(18)34-25(15-31)19-10-12-35-17-19/h1-2,5,7-10,12-13,17,23,25H,3-4,6,11,14-16H2,(H,29,30).

What are the key properties of 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?

1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 490.60 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 45232860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).