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

C15H17N3O3 — CID 102891749

IUPAC4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cncc(C#CCO)c2)CC1=O
InChIInChI=1S/C15H17N3O3/c1-17-5-3-6-18(11-14(17)20)15(21)13-8-12(4-2-7-19)9-16-10-13/h8-10,19H,3,5-7,11H2,1H3
InChIKeyBRENCGPRGRGKSF-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.27
Rot. Bonds1

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

4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102891749) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102891749
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cncc(C#CCO)c2)CC1=O
InChIInChI=1S/C15H17N3O3/c1-17-5-3-6-18(11-14(17)20)15(21)13-8-12(4-2-7-19)9-16-10-13/h8-10,19H,3,5-7,11H2,1H3
InChIKeyBRENCGPRGRGKSF-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-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
4-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891762
[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63615088
(4-hydroxy-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 81108090
1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 62230536
[4-(1-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 106837183
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 107523333
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 139599021
[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 24734376
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one (CID 102891749) is 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2cncc(C#CCO)c2)CC1=O.
What is the InChIKey of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is BRENCGPRGRGKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-5-3-6-18(11-14(17)20)15(21)13-8-12(4-2-7-19)9-16-10-13/h8-10,19H,3,5-7,11H2,1H3.
What are the key properties of 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one?
4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-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-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).