1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride

C15H22ClFN2O — CID 119418204

IUPAC1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
SMILESCC(Cc1ccccc1F)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C15H21FN2O.ClH/c1-12(11-13-5-2-3-6-14(13)16)15(19)18-9-4-7-17-8-10-18;/h2-3,5-6,12,17H,4,7-11H2,1H3;1H
InChIKeyIKPJWBBPOQXIMU-UHFFFAOYSA-N
MW300.80 g/mol
LogP2.25
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride (PubChem CID 119418204) has the molecular formula C15H22ClFN2O and a molecular weight of 300.80 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
PubChem CID119418204
Molecular FormulaC15H22ClFN2O
Molecular Weight300.80 g/mol
Exact Mass300.14
IUPAC Name1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
SMILESCC(Cc1ccccc1F)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C15H21FN2O.ClH/c1-12(11-13-5-2-3-6-14(13)16)15(19)18-9-4-7-17-8-10-18;/h2-3,5-6,12,17H,4,7-11H2,1H3;1H
InChIKeyIKPJWBBPOQXIMU-UHFFFAOYSA-N
XLogP2.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119415154
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982
methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
3-(2-fluorophenyl)-2-methyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493131
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289
3-(2-fluorophenyl)-2-methyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493132
3-(2-fluorophenyl)-2-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546479
3-(2-fluorophenyl)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 110306138
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537
3-(2-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 71857988
1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
CID 82086571
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride (CID 119418204) is 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride is CC(Cc1ccccc1F)C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is IKPJWBBPOQXIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O.ClH/c1-12(11-13-5-2-3-6-14(13)16)15(19)18-9-4-7-17-8-10-18;/h2-3,5-6,12,17H,4,7-11H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 300.80 g/mol, XLogP of 2.25, 3 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)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 119418204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).