1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride

C15H19ClF2N2O2 — CID 119415843

IUPAC1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCCNCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H18F2N2O2.ClH/c16-12-3-2-11(10-13(12)17)14(20)4-5-15(21)19-8-1-6-18-7-9-19;/h2-3,10,18H,1,4-9H2;1H
InChIKeyFHRWXYUMIYEOHP-UHFFFAOYSA-N
MW332.78 g/mol
LogP2.17
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride

1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride (PubChem CID 119415843) has the molecular formula C15H19ClF2N2O2 and a molecular weight of 332.78 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
PubChem CID119415843
Molecular FormulaC15H19ClF2N2O2
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCCNCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H18F2N2O2.ClH/c16-12-3-2-11(10-13(12)17)14(20)4-5-15(21)19-8-1-6-18-7-9-19;/h2-3,10,18H,1,4-9H2;1H
InChIKeyFHRWXYUMIYEOHP-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
CID 94270185
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981002
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride (CID 119415843) is 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCCNCC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride?
The InChIKey is FHRWXYUMIYEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2.ClH/c16-12-3-2-11(10-13(12)17)14(20)4-5-15(21)19-8-1-6-18-7-9-19;/h2-3,10,18H,1,4-9H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride?
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119415843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).