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

C15H17FN2O2 — CID 79710765

IUPAC4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cc(F)cc(C#CCO)c2)CCCN1
InChIInChI=1S/C15H17FN2O2/c16-14-8-12(3-1-6-19)7-13(9-14)10-18-5-2-4-17-15(20)11-18/h7-9,19H,2,4-6,10-11H2,(H,17,20)
InChIKeyQAEGCRJWFWVLCB-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.49
Rot. Bonds2

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

4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 79710765) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
PubChem CID79710765
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cc(F)cc(C#CCO)c2)CCCN1
InChIInChI=1S/C15H17FN2O2/c16-14-8-12(3-1-6-19)7-13(9-14)10-18-5-2-4-17-15(20)11-18/h7-9,19H,2,4-6,10-11H2,(H,17,20)
InChIKeyQAEGCRJWFWVLCB-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

3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
CID 79706351
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65366205
3-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704438
3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidine-3-carboxamide
CID 79698373
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704277
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 106588441
3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710004
1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
CID 79710175
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one
CID 79710695
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one (CID 79710765) is 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one is O=C1CN(Cc2cc(F)cc(C#CCO)c2)CCCN1.
What is the InChIKey of 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is QAEGCRJWFWVLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-8-12(3-1-6-19)7-13(9-14)10-18-5-2-4-17-15(20)11-18/h7-9,19H,2,4-6,10-11H2,(H,17,20).
What are the key properties of 4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one?
4-[[3-fluoro-5-(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-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 79710765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).