1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one

C15H21NO4 — CID 70713084

IUPAC1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCOCC(O)C2)c1
InChIInChI=1S/C15H21NO4/c1-19-14-4-2-3-12(9-14)5-6-15(18)16-7-8-20-11-13(17)10-16/h2-4,9,13,17H,5-8,10-11H2,1H3
InChIKeyJXWKDULUFJZRLT-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.85
Rot. Bonds4

About 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one

1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 70713084) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one
PubChem CID70713084
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCOCC(O)C2)c1
InChIInChI=1S/C15H21NO4/c1-19-14-4-2-3-12(9-14)5-6-15(18)16-7-8-20-11-13(17)10-16/h2-4,9,13,17H,5-8,10-11H2,1H3
InChIKeyJXWKDULUFJZRLT-UHFFFAOYSA-N
XLogP0.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
3-(3-methoxyphenyl)-1-[2-(2-methylphenyl)morpholin-4-yl]propan-1-one
CID 110364528
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
4-[1-[3-(3-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921363
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
2-[2-(3-methoxyphenyl)ethylamino]-1-morpholin-4-ylethanone
CID 108994199
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one (CID 70713084) is 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCOCC(O)C2)c1.
What is the InChIKey of 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is JXWKDULUFJZRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-14-4-2-3-12(9-14)5-6-15(18)16-7-8-20-11-13(17)10-16/h2-4,9,13,17H,5-8,10-11H2,1H3.
What are the key properties of 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one?
1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 279.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 70713084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).