1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one

C14H19FN2O2 — CID 82304426

IUPAC1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CCN2CCCNCC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-19-13-4-3-11(9-12(13)15)5-8-17-7-2-6-16-10-14(17)18/h3-4,9,16H,2,5-8,10H2,1H3
InChIKeyBYLGOJZAEVPZDN-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.20
Rot. Bonds4

About 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one

1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one (PubChem CID 82304426) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
PubChem CID82304426
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CCN2CCCNCC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-19-13-4-3-11(9-12(13)15)5-8-17-7-2-6-16-10-14(17)18/h3-4,9,16H,2,5-8,10H2,1H3
InChIKeyBYLGOJZAEVPZDN-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-(3,4-difluorophenyl)ethyl]piperazin-2-one
CID 19599740
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106793389
2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 94697958
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]piperidin-3-amine
CID 115118227
1-[(5-ethyl-2-methoxyphenyl)methyl]piperazin-2-one
CID 82296410
4-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82304427
1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
CID 82297454
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one (CID 82304426) is 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one is COc1ccc(CCN2CCCNCC2=O)cc1F.
What is the InChIKey of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one?
The InChIKey is BYLGOJZAEVPZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-19-13-4-3-11(9-12(13)15)5-8-17-7-2-6-16-10-14(17)18/h3-4,9,16H,2,5-8,10H2,1H3.
What are the key properties of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one?
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-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 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 82304426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).