1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

C14H20FN3O2 — CID 107259042

IUPAC1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(N2CCCN(C(C)=O)CC2)c(F)cc1N
InChIInChI=1S/C14H20FN3O2/c1-10(19)17-4-3-5-18(7-6-17)13-9-14(20-2)12(16)8-11(13)15/h8-9H,3-7,16H2,1-2H3
InChIKeyMFGJPWWXVDHBNX-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.48
Rot. Bonds2

About 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 107259042) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID107259042
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(N2CCCN(C(C)=O)CC2)c(F)cc1N
InChIInChI=1S/C14H20FN3O2/c1-10(19)17-4-3-5-18(7-6-17)13-9-14(20-2)12(16)8-11(13)15/h8-9H,3-7,16H2,1-2H3
InChIKeyMFGJPWWXVDHBNX-UHFFFAOYSA-N
XLogP1.48
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
CID 55215680
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 168514162
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846
2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 107259017
5-fluoro-2-methoxy-4-(4-propylazepan-1-yl)aniline
CID 107259299
2-(azepan-1-yl)-5-fluoro-4-methoxyaniline
CID 55215490
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]methanol
CID 107258751
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline
CID 107259477
1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 107259191
5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
CID 114236644
4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline
CID 107259252

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (CID 107259042) is 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is COc1cc(N2CCCN(C(C)=O)CC2)c(F)cc1N.
What is the InChIKey of 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MFGJPWWXVDHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10(19)17-4-3-5-18(7-6-17)13-9-14(20-2)12(16)8-11(13)15/h8-9H,3-7,16H2,1-2H3.
What are the key properties of 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 281.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 107259042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).