3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

C15H24N2O4 — CID 56908437

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCC(O)(CO)CC1
InChIInChI=1S/C15H24N2O4/c1-11-13(12(2)21-16-11)4-5-14(19)17-8-3-6-15(20,10-18)7-9-17/h18,20H,3-10H2,1-2H3
InChIKeyASXPFVOGINBSDA-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.96
Rot. Bonds4

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one (PubChem CID 56908437) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
PubChem CID56908437
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCC(O)(CO)CC1
InChIInChI=1S/C15H24N2O4/c1-11-13(12(2)21-16-11)4-5-14(19)17-8-3-6-15(20,10-18)7-9-17/h18,20H,3-10H2,1-2H3
InChIKeyASXPFVOGINBSDA-UHFFFAOYSA-N
XLogP0.96
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 95723108
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 97210246
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209406
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
CID 125018230
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 70776664
5-[3-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 95721623
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 70754765
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)propan-1-one
CID 74249946
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5R)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 42508168
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 110156686
1-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 71789546

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one (CID 56908437) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCCC(O)(CO)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
The InChIKey is ASXPFVOGINBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-11-13(12(2)21-16-11)4-5-14(19)17-8-3-6-15(20,10-18)7-9-17/h18,20H,3-10H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one has a molecular weight of 296.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 56908437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).