1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one

C16H23FN2O — CID 95482289

IUPAC1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(Cc1ccccc1F)C(=O)N1CCCNCC1
InChIInChI=1S/C16H23FN2O/c1-16(2,12-13-6-3-4-7-14(13)17)15(20)19-10-5-8-18-9-11-19/h3-4,6-7,18H,5,8-12H2,1-2H3
InChIKeyFENKIPYLTLPZRW-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.22
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one

1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one (PubChem CID 95482289) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
PubChem CID95482289
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(Cc1ccccc1F)C(=O)N1CCCNCC1
InChIInChI=1S/C16H23FN2O/c1-16(2,12-13-6-3-4-7-14(13)17)15(20)19-10-5-8-18-9-11-19/h3-4,6-7,18H,5,8-12H2,1-2H3
InChIKeyFENKIPYLTLPZRW-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.22
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
1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
CID 119414461
1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119415154
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
3-(2-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 114831921
1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119415836
1-(1,4-diazepan-1-yl)-2,2,4-trimethylpentan-1-one;hydrochloride
CID 119415827
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
1-(2-fluorophenyl)-2-piperidin-4-ylpropan-2-ol
CID 105499385
1-(2,2-dimethyl-3-oxo-3-piperazin-1-ylpropyl)pyridin-2-one
CID 39147665
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 43327583

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one (CID 95482289) is 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one is CC(C)(Cc1ccccc1F)C(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is FENKIPYLTLPZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-16(2,12-13-6-3-4-7-14(13)17)15(20)19-10-5-8-18-9-11-19/h3-4,6-7,18H,5,8-12H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one?
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.22, 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)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 95482289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).