[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone

C13H20N2O4 — CID 70785207

IUPAC[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCOCC(CO)C2)no1
InChIInChI=1S/C13H20N2O4/c1-9(2)12-5-11(14-19-12)13(17)15-3-4-18-8-10(6-15)7-16/h5,9-10,16H,3-4,6-8H2,1-2H3
InChIKeyGREKIYJVMTXGJN-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.88
Rot. Bonds3

About [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone

[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 70785207) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID70785207
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCOCC(CO)C2)no1
InChIInChI=1S/C13H20N2O4/c1-9(2)12-5-11(14-19-12)13(17)15-3-4-18-8-10(6-15)7-16/h5,9-10,16H,3-4,6-8H2,1-2H3
InChIKeyGREKIYJVMTXGJN-UHFFFAOYSA-N
XLogP0.88
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[(3S)-3-(2-methoxyethyl)azepan-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 124727523
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
CID 95556129
2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190
(4-propan-2-ylazepan-1-yl)-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 119043032
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
(3-phenylpyrrolidin-1-yl)-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 146230169
[4-(1-adamantyl)piperazin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56904026
N-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
CID 91953841
2-cyclopropyl-1-[6-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
CID 166327831
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 155972786
[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 118780101
(5-ethyl-1,2-oxazol-3-yl)-morpholin-4-ylmethanone
CID 53001425

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 70785207) is [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CCOCC(CO)C2)no1.
What is the InChIKey of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is GREKIYJVMTXGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)12-5-11(14-19-12)13(17)15-3-4-18-8-10(6-15)7-16/h5,9-10,16H,3-4,6-8H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 268.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 70785207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).