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

C15H19FN2O2 — CID 126781131

IUPAC1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCCNCC2)cc1F
InChIInChI=1S/C15H19FN2O2/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
InChIKeyMICHVBQYIVRKNJ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.67
Rot. Bonds3

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

1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 126781131) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID126781131
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCCNCC2)cc1F
InChIInChI=1S/C15H19FN2O2/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
InChIKeyMICHVBQYIVRKNJ-UHFFFAOYSA-N
XLogP1.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.67
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;hydrochloride
CID 126781130
(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)-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
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049

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?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 126781131) is 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCCNCC2)cc1F.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MICHVBQYIVRKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/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.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 278.33 g/mol, XLogP of 1.67, 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 is sourced from PubChem (CID 126781131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).