1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone

C16H23FN2O — CID 114347344

IUPAC1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1CN(C)CCCN1C
InChIInChI=1S/C16H23FN2O/c1-12-9-14(17)6-5-13(12)10-16(20)15-11-18(2)7-4-8-19(15)3/h5-6,9,15H,4,7-8,10-11H2,1-3H3
InChIKeyLNYXLGXJRNFFQL-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.88
Rot. Bonds3

About 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone

1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone (PubChem CID 114347344) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone
PubChem CID114347344
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1CN(C)CCCN1C
InChIInChI=1S/C16H23FN2O/c1-12-9-14(17)6-5-13(12)10-16(20)15-11-18(2)7-4-8-19(15)3/h5-6,9,15H,4,7-8,10-11H2,1-3H3
InChIKeyLNYXLGXJRNFFQL-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105261332
1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347164
1-(4-ethylmorpholin-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347306
2-(4-fluoro-2-methylphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 114347355
(2,4-dimethyl-1,4-diazepan-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 114086778
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-(3-ethylcyclopentyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347257
4-fluoro-2-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 112702652
2-(4-fluoro-2-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948131
1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374270
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 171948121

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone (CID 114347344) is 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone is Cc1cc(F)ccc1CC(=O)C1CN(C)CCCN1C.
What is the InChIKey of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The InChIKey is LNYXLGXJRNFFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12-9-14(17)6-5-13(12)10-16(20)15-11-18(2)7-4-8-19(15)3/h5-6,9,15H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone has a molecular weight of 278.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 114347344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).