1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride

C16H24ClFN2O — CID 119415154

IUPAC1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
SMILESCC(CCc1ccccc1F)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C16H23FN2O.ClH/c1-13(7-8-14-5-2-3-6-15(14)17)16(20)19-11-4-9-18-10-12-19;/h2-3,5-6,13,18H,4,7-12H2,1H3;1H
InChIKeyCIMMLHQXFXGTBU-UHFFFAOYSA-N
MW314.83 g/mol
LogP2.64
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride (PubChem CID 119415154) has the molecular formula C16H24ClFN2O and a molecular weight of 314.83 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
PubChem CID119415154
Molecular FormulaC16H24ClFN2O
Molecular Weight314.83 g/mol
Exact Mass314.16
IUPAC Name1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
SMILESCC(CCc1ccccc1F)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C16H23FN2O.ClH/c1-13(7-8-14-5-2-3-6-15(14)17)16(20)19-11-4-9-18-10-12-19;/h2-3,5-6,13,18H,4,7-12H2,1H3;1H
InChIKeyCIMMLHQXFXGTBU-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204
4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
CID 80542520
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one
CID 83932443
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289
4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922731
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
1-[4-(2-fluorophenyl)butan-2-yl]piperazine
CID 82044268
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one
CID 124688628
(2R)-1-[(2R)-4-(2-fluorophenyl)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 124692471

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride (CID 119415154) is 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride is CC(CCc1ccccc1F)C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride?
The InChIKey is CIMMLHQXFXGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O.ClH/c1-13(7-8-14-5-2-3-6-15(14)17)16(20)19-11-4-9-18-10-12-19;/h2-3,5-6,13,18H,4,7-12H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride has a molecular weight of 314.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119415154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).