4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one

C15H17FN2O2 — CID 65366205

IUPAC4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccc(C#CCO)cc2F)CCCN1
InChIInChI=1S/C15H17FN2O2/c16-14-9-12(3-1-8-19)4-5-13(14)10-18-7-2-6-17-15(20)11-18/h4-5,9,19H,2,6-8,10-11H2,(H,17,20)
InChIKeyYUHZHQCHPYULPD-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.49
Rot. Bonds2

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

4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 65366205) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
PubChem CID65366205
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccc(C#CCO)cc2F)CCCN1
InChIInChI=1S/C15H17FN2O2/c16-14-9-12(3-1-8-19)4-5-13(14)10-18-7-2-6-17-15(20)11-18/h4-5,9,19H,2,6-8,10-11H2,(H,17,20)
InChIKeyYUHZHQCHPYULPD-UHFFFAOYSA-N
XLogP0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.49
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

4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 79710765
3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468264
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 63312367
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084808
4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
CID 66084624
2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 113350292

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one (CID 65366205) is 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one is O=C1CN(Cc2ccc(C#CCO)cc2F)CCCN1.
What is the InChIKey of 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is YUHZHQCHPYULPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-9-12(3-1-8-19)4-5-13(14)10-18-7-2-6-17-15(20)11-18/h4-5,9,19H,2,6-8,10-11H2,(H,17,20).
What are the key properties of 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 276.31 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).