4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one

C14H19FN2O2 — CID 82304427

IUPAC4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one
SMILESCOc1ccc(F)cc1CCN1CCNCCC1=O
InChIInChI=1S/C14H19FN2O2/c1-19-13-3-2-12(15)10-11(13)5-8-17-9-7-16-6-4-14(17)18/h2-3,10,16H,4-9H2,1H3
InChIKeyUAQYEMMGIOFTMQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.20
Rot. Bonds4

About 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one

4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one (PubChem CID 82304427) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one
PubChem CID82304427
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one
SMILESCOc1ccc(F)cc1CCN1CCNCCC1=O
InChIInChI=1S/C14H19FN2O2/c1-19-13-3-2-12(15)10-11(13)5-8-17-9-7-16-6-4-14(17)18/h2-3,10,16H,4-9H2,1H3
InChIKeyUAQYEMMGIOFTMQ-UHFFFAOYSA-N
XLogP1.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidin-2-one
CID 82129052
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
1-[2-(2-methoxy-5-methylphenyl)ethyl]piperazine
CID 82083196
1-[2-(2-ethyl-5-fluorophenyl)ethyl]piperazine
CID 84798240
1-[2-(5-fluoro-2-methoxyphenyl)ethyl]piperidin-4-amine
CID 82298212
1-[(5-fluoro-2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101496
1-(5-fluoro-2-methoxyphenyl)piperazine;hydrochloride
CID 71756588
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
CID 82304426
1-[2-[2-methoxy-5-(methoxymethyl)phenyl]ethyl]piperazine
CID 117415778
4-methoxy-N,N-dimethyl-3-(2-piperazin-1-ylethyl)aniline
CID 117413761
1-[3-(5-fluoro-2-propoxyphenyl)propyl]piperazine
CID 83944159

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one (CID 82304427) is 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one is COc1ccc(F)cc1CCN1CCNCCC1=O.
What is the InChIKey of 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The InChIKey is UAQYEMMGIOFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-19-13-3-2-12(15)10-11(13)5-8-17-9-7-16-6-4-14(17)18/h2-3,10,16H,4-9H2,1H3.
What are the key properties of 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one has a molecular weight of 266.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 82304427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).