2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone

C13H16F2N2O — CID 62036985

IUPAC2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
SMILESO=C(CN1CCCNCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O/c14-10-2-3-11(12(15)8-10)13(18)9-17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7,9H2
InChIKeyIFUUUJPURIANHO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.44
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone

2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone (PubChem CID 62036985) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
PubChem CID62036985
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
SMILESO=C(CN1CCCNCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O/c14-10-2-3-11(12(15)8-10)13(18)9-17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7,9H2
InChIKeyIFUUUJPURIANHO-UHFFFAOYSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366677
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
1-(4-fluoro-2-methoxyphenyl)-2-piperazin-1-ylethanone
CID 22355888
2-(4-aminopiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62029010
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
CID 16769083
1-(2,4-difluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103557
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
1-(3-fluoro-4-pyridinyl)-2-piperazin-1-ylethanone
CID 116559534
1-(5-bromo-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 82263442
2-(4-tert-butylpiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62091099
2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 60710450

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone (CID 62036985) is 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone is O=C(CN1CCCNCC1)c1ccc(F)cc1F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone?
The InChIKey is IFUUUJPURIANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-10-2-3-11(12(15)8-10)13(18)9-17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7,9H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone?
2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone has a molecular weight of 254.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 62036985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).