azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone

C17H21ClN2O2 — CID 171133409

IUPACazepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
SMILESCC1(C(=O)N2CCCCCC2)CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C17H21ClN2O2/c1-17(16(21)20-10-4-2-3-5-11-20)12-15(19-22-17)13-6-8-14(18)9-7-13/h6-9H,2-5,10-12H2,1H3
InChIKeyUMFZZWJCHPGLNK-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.63
Rot. Bonds2

About azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone

azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone (PubChem CID 171133409) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
PubChem CID171133409
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Nameazepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
SMILESCC1(C(=O)N2CCCCCC2)CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C17H21ClN2O2/c1-17(16(21)20-10-4-2-3-5-11-20)12-15(19-22-17)13-6-8-14(18)9-7-13/h6-9H,2-5,10-12H2,1H3
InChIKeyUMFZZWJCHPGLNK-UHFFFAOYSA-N
XLogP3.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[(5R)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]methanone
CID 97465776
[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 171133397
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68864607
[(5S)-3-(3-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 97465759
[(5S)-3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 100815726
[3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 102551798
[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97465323
[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97465571
[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 91946028
[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 97465565

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone (CID 171133409) is azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone is CC1(C(=O)N2CCCCCC2)CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?
The InChIKey is UMFZZWJCHPGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-17(16(21)20-10-4-2-3-5-11-20)12-15(19-22-17)13-6-8-14(18)9-7-13/h6-9H,2-5,10-12H2,1H3.
What are the key properties of azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?
azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone has a molecular weight of 320.82 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 171133409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).