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

C15H17N3O3 — CID 107523333

IUPAC4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ncccc2C#CCO)CC1=O
InChIInChI=1S/C15H17N3O3/c1-17-8-4-9-18(11-13(17)20)15(21)14-12(6-3-10-19)5-2-7-16-14/h2,5,7,19H,4,8-11H2,1H3
InChIKeyJJIPDXRUHFPDAZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.27
Rot. Bonds1

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

4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 107523333) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
PubChem CID107523333
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ncccc2C#CCO)CC1=O
InChIInChI=1S/C15H17N3O3/c1-17-8-4-9-18(11-13(17)20)15(21)14-12(6-3-10-19)5-2-7-16-14/h2,5,7,19H,4,8-11H2,1H3
InChIKeyJJIPDXRUHFPDAZ-UHFFFAOYSA-N
XLogP-0.27
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methylpiperazin-2-one
CID 107522681
4-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891762
(3,4-dihydroxypyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107523358
(3,3-dimethylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522862
(3-hydroxy-4-methylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107523336
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107523372
4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102848032
(2-ethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521415
4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
CID 64693088
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891749
[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107523279

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one (CID 107523333) is 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2ncccc2C#CCO)CC1=O.
What is the InChIKey of 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is JJIPDXRUHFPDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-8-4-9-18(11-13(17)20)15(21)14-12(6-3-10-19)5-2-7-16-14/h2,5,7,19H,4,8-11H2,1H3.
What are the key properties of 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one?
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 287.32 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 107523333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).