2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

C26H31FN4O2 — CID 142710182

IUPAC2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCCc1oc(CN2CCCN(C(=O)CNc3cccc(F)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H31FN4O2/c1-2-8-23-26(20-9-4-3-5-10-20)29-24(33-23)19-30-13-7-14-31(16-15-30)25(32)18-28-22-12-6-11-21(27)17-22/h3-6,9-12,17,28H,2,7-8,13-16,18-19H2,1H3
InChIKeyXEWWJZJCLICWSB-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.58
Rot. Bonds8

About 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 142710182) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID142710182
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCCc1oc(CN2CCCN(C(=O)CNc3cccc(F)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H31FN4O2/c1-2-8-23-26(20-9-4-3-5-10-20)29-24(33-23)19-30-13-7-14-31(16-15-30)25(32)18-28-22-12-6-11-21(27)17-22/h3-6,9-12,17,28H,2,7-8,13-16,18-19H2,1H3
InChIKeyXEWWJZJCLICWSB-UHFFFAOYSA-N
XLogP4.58
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-2-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 142710122
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone
CID 46887707
[4-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 126495031
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 24737289
2-[4-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 52710834
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone
CID 46887748
2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
2-(3-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004693
2-(3-fluoroanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004179
1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
CID 28836114
2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 138386689

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 142710182) is 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is CCCc1oc(CN2CCCN(C(=O)CNc3cccc(F)c3)CC2)nc1-c1ccccc1.
What is the InChIKey of 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is XEWWJZJCLICWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-2-8-23-26(20-9-4-3-5-10-20)29-24(33-23)19-30-13-7-14-31(16-15-30)25(32)18-28-22-12-6-11-21(27)17-22/h3-6,9-12,17,28H,2,7-8,13-16,18-19H2,1H3.
What are the key properties of 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 450.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 142710182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).