(7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C₂₃H₂₇FN₄O₃ — CID 155924149

About (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 155924149) has the molecular formula C₂₃H₂₇FN₄O₃ and a molecular weight of 426.49 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

• Compound Name: (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
• PubChem CID: 155924149
• Molecular Formula: C₂₃H₂₇FN₄O₃
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.21
• IUPAC Name: (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
• SMILES: N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1
• InChI: InChI=1S/C23H27FN4O3/c24-18-10-9-16(31-15-5-4-6-15)13-17(18)20-14-27-22(28-20)19(25)7-2-1-3-8-21(29)23-26-11-12-30-23/h9-15,19H,1-8,25H2,(H,27,28)/t19-/m0/s1
• InChIKey: JHJFOMSPLRASGI-IBGZPJMESA-N
• XLogP: 4.97
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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 (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The IUPAC name of (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 155924149) is (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

What is the SMILES notation for (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The canonical SMILES for (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1.

What is the InChIKey of (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The InChIKey is JHJFOMSPLRASGI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN4O3/c24-18-10-9-16(31-15-5-4-6-15)13-17(18)20-14-27-22(28-20)19(25)7-2-1-3-8-21(29)23-26-11-12-30-23/h9-15,19H,1-8,25H2,(H,27,28)/t19-/m0/s1.

What are the key properties of (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

(7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 426.49 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 155924149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924149 — identifiers, structure, computed properties (public domain)

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