1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride

C15H20ClFN2O2 — CID 126781130

IUPAC1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(C=CC(=O)N2CCCNCC2)cc1F.Cl
InChIInChI=1S/C15H19FN2O2.ClH/c1-20-14-5-3-12(11-13(14)16)4-6-15(19)18-9-2-7-17-8-10-18;/h3-6,11,17H,2,7-10H2,1H3;1H
InChIKeyBUELYCQHVZABJB-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.09
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 126781130) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
PubChem CID126781130
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(C=CC(=O)N2CCCNCC2)cc1F.Cl
InChIInChI=1S/C15H19FN2O2.ClH/c1-20-14-5-3-12(11-13(14)16)4-6-15(19)18-9-2-7-17-8-10-18;/h3-6,11,17H,2,7-10H2,1H3;1H
InChIKeyBUELYCQHVZABJB-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 82153471
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55526801
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 94760111
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181743
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46547105

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride (CID 126781130) is 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride is COc1ccc(C=CC(=O)N2CCCNCC2)cc1F.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is BUELYCQHVZABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2.ClH/c1-20-14-5-3-12(11-13(14)16)4-6-15(19)18-9-2-7-17-8-10-18;/h3-6,11,17H,2,7-10H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 314.79 g/mol, XLogP of 2.09, 3 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)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 126781130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).