(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one

C19H20ClFN4O2 — CID 146317405

IUPAC(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1
InChIInChI=1S/C19H20ClFN4O2/c20-18-17(12-6-8-13(21)9-7-12)23-19(24-18)14(22)4-2-1-3-5-16(26)15-10-11-27-25-15/h6-11,14H,1-5,22H2,(H,23,24)/t14-/m0/s1
InChIKeyNHKMVHVTXSPFPQ-AWEZNQCLSA-N
MW390.85 g/mol
LogP4.69
Rot. Bonds9

About (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one

(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one (PubChem CID 146317405) has the molecular formula C19H20ClFN4O2 and a molecular weight of 390.85 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
PubChem CID146317405
Molecular FormulaC19H20ClFN4O2
Molecular Weight390.85 g/mol
Exact Mass390.13
IUPAC Name(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1
InChIInChI=1S/C19H20ClFN4O2/c20-18-17(12-6-8-13(21)9-7-12)23-19(24-18)14(22)4-2-1-3-5-16(26)15-10-11-27-25-15/h6-11,14H,1-5,22H2,(H,23,24)/t14-/m0/s1
InChIKeyNHKMVHVTXSPFPQ-AWEZNQCLSA-N
XLogP4.69
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hdac-IN-26
CID 146317294
US12331044, Example 59
CID 155925379
(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-isoxazol-3-yl-heptan-1-one
CID 146317418
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide
CID 162644726
N-[4-[5-(3-chlorophenyl)-1H-imidazol-2-yl]cyclohexyl]-1,2-oxazole-3-carboxamide
CID 68595241
(7S)-7-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(6-isoxazol-3-yl-6-oxo-hexyl)azepan-2-one
CID 146317044
N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-isoxazol-3-yl-7-oxo-heptyl]-1-methyl-azetidine-3-carboxamide
CID 146317090
(5S)-5-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-5-(6-isoxazol-3-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317092
(5S)-5-[4-(4-cyclopropyl-2-fluoro-phenyl)-1H-imidazol-2-yl]-5-(6-isoxazol-3-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317149
US12331044, Example 112
CID 146317257
US12331044, Example 184
CID 146317407
US12331044, Example 60
CID 155924236

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
The IUPAC name of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one (CID 146317405) is (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one.
What is the SMILES notation for (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
The canonical SMILES for (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1.
What is the InChIKey of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
The InChIKey is NHKMVHVTXSPFPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClFN4O2/c20-18-17(12-6-8-13(21)9-7-12)23-19(24-18)14(22)4-2-1-3-5-16(26)15-10-11-27-25-15/h6-11,14H,1-5,22H2,(H,23,24)/t14-/m0/s1.
What are the key properties of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one has a molecular weight of 390.85 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one is sourced from PubChem (CID 146317405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).