(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

IUPAC(7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1
InChIInChI=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
InChIKeyJHJFOMSPLRASGI-IBGZPJMESA-N
MW426.49 g/mol
LogP4.97
Rot. Bonds11

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 CID155924149
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name(7S)-7-amino-7-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1
InChIInChI=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
InChIKeyJHJFOMSPLRASGI-IBGZPJMESA-N
XLogP4.97
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

US12331044, Example 1
CID 146317609
US12331044, Example 8
CID 155924154
2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
CID 155568927
(5R)-5-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5-(6-oxazol-2-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317348
(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-oxazol-2-yl-heptan-1-one
CID 146317367
5-[(1S)-1-amino-7-oxazol-2-yl-7-oxo-heptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile
CID 146317376
US12331044, Example 178
CID 148580707
US12331044, Example 138
CID 148948089
US12331044, Example 141
CID 149343975
US12331044, Example 140
CID 149492749
(7S)-7-amino-7-[5-(5-fluoro-2-methoxy-4-pyridyl)-1H-imidazol-2-yl]-1-oxazol-2-yl-heptan-1-one
CID 150667856
US12331044, Example 181
CID 155924123

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).