[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone

C17H21NO3 — CID 81111694

IUPAC[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(C#CCCO)c(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C17H21NO3/c1-14-6-7-15(5-2-3-10-19)16(13-14)17(20)18-8-4-11-21-12-9-18/h6-7,13,19H,3-4,8-12H2,1H3
InChIKeyMIORGNALMQNACD-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.59
Rot. Bonds2

About [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone

[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 81111694) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID81111694
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(C#CCCO)c(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C17H21NO3/c1-14-6-7-15(5-2-3-10-19)16(13-14)17(20)18-8-4-11-21-12-9-18/h6-7,13,19H,3-4,8-12H2,1H3
InChIKeyMIORGNALMQNACD-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.59
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

[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968877
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone
CID 81112090
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
CID 83015255
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81111831
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone (CID 81111694) is [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone is Cc1ccc(C#CCCO)c(C(=O)N2CCCOCC2)c1.
What is the InChIKey of [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is MIORGNALMQNACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-14-6-7-15(5-2-3-10-19)16(13-14)17(20)18-8-4-11-21-12-9-18/h6-7,13,19H,3-4,8-12H2,1H3.
What are the key properties of [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone?
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 81111694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).