[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone

C16H19NO3 — CID 62968355

IUPAC[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cccc(C#CCCO)c1)N1CCCOCC1
InChIInChI=1S/C16H19NO3/c18-10-2-1-5-14-6-3-7-15(13-14)16(19)17-8-4-11-20-12-9-17/h3,6-7,13,18H,2,4,8-12H2
InChIKeyVJYMQLOUPJQLPU-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.28
Rot. Bonds2

About [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone

[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 62968355) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID62968355
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cccc(C#CCCO)c1)N1CCCOCC1
InChIInChI=1S/C16H19NO3/c18-10-2-1-5-14-6-3-7-15(13-14)16(19)17-8-4-11-20-12-9-17/h3,6-7,13,18H,2,4,8-12H2
InChIKeyVJYMQLOUPJQLPU-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968877
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
CID 65363566
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
CID 81111694
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone (CID 62968355) is [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone is O=C(c1cccc(C#CCCO)c1)N1CCCOCC1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is VJYMQLOUPJQLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-10-2-1-5-14-6-3-7-15(13-14)16(19)17-8-4-11-20-12-9-17/h3,6-7,13,18H,2,4,8-12H2.
What are the key properties of [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 273.33 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62968355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).