4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one

C14H15N3O3 — CID 65363470

IUPAC4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(C#CCO)cn2)CCCN1
InChIInChI=1S/C14H15N3O3/c18-8-1-3-11-4-5-12(16-9-11)14(20)17-7-2-6-15-13(19)10-17/h4-5,9,18H,2,6-8,10H2,(H,15,19)
InChIKeyJYOOJTWMFNHAFV-UHFFFAOYSA-N
MW273.29 g/mol
LogP-0.61
Rot. Bonds1

About 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one

4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one (PubChem CID 65363470) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one
PubChem CID65363470
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(C#CCO)cn2)CCCN1
InChIInChI=1S/C14H15N3O3/c18-8-1-3-11-4-5-12(16-9-11)14(20)17-7-2-6-15-13(19)10-17/h4-5,9,18H,2,6-8,10H2,(H,15,19)
InChIKeyJYOOJTWMFNHAFV-UHFFFAOYSA-N
XLogP-0.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63627770
[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964022
4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 62896264
(4-ethyl-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 63161909
4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
CID 65363566
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
CID 62896067
4-[5-(4-hydroxybut-1-ynyl)pyridine-2-carbonyl]-3-methylpiperazin-2-one
CID 63602305
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63625309
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65366205
4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
CID 63798114
4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 79710765

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one (CID 65363470) is 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccc(C#CCO)cn2)CCCN1.
What is the InChIKey of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one?
The InChIKey is JYOOJTWMFNHAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-8-1-3-11-4-5-12(16-9-11)14(20)17-7-2-6-15-13(19)10-17/h4-5,9,18H,2,6-8,10H2,(H,15,19).
What are the key properties of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one?
4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one has a molecular weight of 273.29 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65363470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).