(7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one

C24H27FN4O3 — CID 146317044

IUPAC(7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one
SMILESO=C1CCCC[C@@](CCCCCC(=O)c2ccon2)(c2ncc(-c3ccccc3F)[nH]2)N1
InChIInChI=1S/C24H27FN4O3/c25-18-9-4-3-8-17(18)20-16-26-23(27-20)24(14-7-5-11-22(31)28-24)13-6-1-2-10-21(30)19-12-15-32-29-19/h3-4,8-9,12,15-16H,1-2,5-7,10-11,13-14H2,(H,26,27)(H,28,31)/t24-/m0/s1
InChIKeyVGMIKEUTJODWHV-DEOSSOPVSA-N
MW438.50 g/mol
LogP4.92
Rot. Bonds9

About (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one

(7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one (PubChem CID 146317044) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one.

Molecular Properties

Compound Name(7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one
PubChem CID146317044
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name(7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one
SMILESO=C1CCCC[C@@](CCCCCC(=O)c2ccon2)(c2ncc(-c3ccccc3F)[nH]2)N1
InChIInChI=1S/C24H27FN4O3/c25-18-9-4-3-8-17(18)20-16-26-23(27-20)24(14-7-5-11-22(31)28-24)13-6-1-2-10-21(30)19-12-15-32-29-19/h3-4,8-9,12,15-16H,1-2,5-7,10-11,13-14H2,(H,26,27)(H,28,31)/t24-/m0/s1
InChIKeyVGMIKEUTJODWHV-DEOSSOPVSA-N
XLogP4.92
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.92
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

N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
CID 138545235
Hdac-IN-26
CID 146317294
US12331044, Example 59
CID 155925379
N-(3-imidazol-1-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962284
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138545006
5-methyl-N-[(2S)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]butan-2-yl]-1,2-oxazole-3-carboxamide
CID 138545265
(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-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexyl]-1,2-oxazole-3-carboxamide
CID 68616467
US11306078, Example 1.043
CID 141749044
2-[3-(3-fluorophenyl)isoxazol-5-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
CID 136231772
5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1,2-oxazole-3-carboxamide
CID 130299013

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one?
The IUPAC name of (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one (CID 146317044) is (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one.
What is the SMILES notation for (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one?
The canonical SMILES for (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one is O=C1CCCC[C@@](CCCCCC(=O)c2ccon2)(c2ncc(-c3ccccc3F)[nH]2)N1.
What is the InChIKey of (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one?
The InChIKey is VGMIKEUTJODWHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-18-9-4-3-8-17(18)20-16-26-23(27-20)24(14-7-5-11-22(31)28-24)13-6-1-2-10-21(30)19-12-15-32-29-19/h3-4,8-9,12,15-16H,1-2,5-7,10-11,13-14H2,(H,26,27)(H,28,31)/t24-/m0/s1.
What are the key properties of (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one?
(7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one has a molecular weight of 438.50 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-[6-(1,2-oxazol-3-yl)-6-oxohexyl]azepan-2-one is sourced from PubChem (CID 146317044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).