1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone

C14H20FN3O — CID 102813773

IUPAC1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(F)cc(CN)c2)CC1
InChIInChI=1S/C14H20FN3O/c1-11(19)17-3-2-4-18(6-5-17)14-8-12(10-16)7-13(15)9-14/h7-9H,2-6,10,16H2,1H3
InChIKeyQZTCJFQEEDIEHS-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.34
Rot. Bonds2

About 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 102813773) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID102813773
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(F)cc(CN)c2)CC1
InChIInChI=1S/C14H20FN3O/c1-11(19)17-3-2-4-18(6-5-17)14-8-12(10-16)7-13(15)9-14/h7-9H,2-6,10,16H2,1H3
InChIKeyQZTCJFQEEDIEHS-UHFFFAOYSA-N
XLogP1.34
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone
CID 102813334
(3-fluoro-5-pyrrolidin-1-ylphenyl)methanamine
CID 102813283
1-[4-[3-fluoro-5-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 106530754
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
1-[3-(aminomethyl)-5-fluorophenyl]piperidine-4-carboxamide
CID 102813342
[3-fluoro-5-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 102813357
[3-(3,3-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methanamine
CID 102814167
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
CID 118394765
1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone
CID 82535446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone (CID 102813773) is 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(F)cc(CN)c2)CC1.
What is the InChIKey of 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QZTCJFQEEDIEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-11(19)17-3-2-4-18(6-5-17)14-8-12(10-16)7-13(15)9-14/h7-9H,2-6,10,16H2,1H3.
What are the key properties of 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 265.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 102813773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).