1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one

C17H20FN3O2 — CID 138001603

IUPAC1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one
SMILESCC1(F)CNCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1
InChIInChI=1S/C17H20FN3O2/c1-17(18)11-19-7-9-21(12-17)16(23)10-20-8-6-15(22)13-4-2-3-5-14(13)20/h2-6,8,19H,7,9-12H2,1H3
InChIKeyXOTZUFXTARBBIB-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.16
Rot. Bonds2

About 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one

1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one (PubChem CID 138001603) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one
PubChem CID138001603
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one
SMILESCC1(F)CNCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1
InChIInChI=1S/C17H20FN3O2/c1-17(18)11-19-7-9-21(12-17)16(23)10-20-8-6-15(22)13-4-2-3-5-14(13)20/h2-6,8,19H,7,9-12H2,1H3
InChIKeyXOTZUFXTARBBIB-UHFFFAOYSA-N
XLogP1.16
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-2-oxoethyl]quinolin-4-one
CID 95706811
3-methyl-1-[2-(4-oxoquinolin-1-yl)acetyl]azetidine-3-carboxamide
CID 138002600
1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 91767931
1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 124622920
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one
CID 95588154
1-[2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 90649454
1-[2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 120879614
1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one
CID 166314889
1-(3,3-dimethyl-2-oxobutyl)quinolin-4-one
CID 62024225
1-[2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]quinolin-4-one;hydrochloride
CID 120879613
1-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 97093863
1-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 90651811

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one?
The IUPAC name of 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one (CID 138001603) is 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one.
What is the SMILES notation for 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one?
The canonical SMILES for 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one is CC1(F)CNCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1.
What is the InChIKey of 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one?
The InChIKey is XOTZUFXTARBBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(18)11-19-7-9-21(12-17)16(23)10-20-8-6-15(22)13-4-2-3-5-14(13)20/h2-6,8,19H,7,9-12H2,1H3.
What are the key properties of 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one?
1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one has a molecular weight of 317.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-2-oxoethyl]quinolin-4-one is sourced from PubChem (CID 138001603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).