1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one

C15H15FN2O3 — CID 63004876

IUPAC1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(C#CCO)cc2F)CCN1
InChIInChI=1S/C15H15FN2O3/c16-13-10-11(2-1-9-19)3-4-12(13)15(21)18-7-5-14(20)17-6-8-18/h3-4,10,19H,5-9H2,(H,17,20)
InChIKeyJRLWZFFFSKLCCG-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.13
Rot. Bonds1

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

1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 63004876) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
PubChem CID63004876
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(C#CCO)cc2F)CCN1
InChIInChI=1S/C15H15FN2O3/c16-13-10-11(2-1-9-19)3-4-12(13)15(21)18-7-5-14(20)17-6-8-18/h3-4,10,19H,5-9H2,(H,17,20)
InChIKeyJRLWZFFFSKLCCG-UHFFFAOYSA-N
XLogP0.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
CID 61423333
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60816117
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-[5-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-1,4-diazepan-5-one
CID 63002741
4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063008
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 83220602
4-(4-bromo-2-fluorobenzoyl)piperazin-2-one
CID 24701148
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
CID 63600395

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one (CID 63004876) is 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(C#CCO)cc2F)CCN1.
What is the InChIKey of 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is JRLWZFFFSKLCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c16-13-10-11(2-1-9-19)3-4-12(13)15(21)18-7-5-14(20)17-6-8-18/h3-4,10,19H,5-9H2,(H,17,20).
What are the key properties of 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one?
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 290.29 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).