1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one

C18H24FNO4S — CID 110354433

IUPAC1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one
SMILESCCCC(CC(=O)N1CCOC2CS(=O)(=O)CC21)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO4S/c1-2-3-14(13-4-6-15(19)7-5-13)10-18(21)20-8-9-24-17-12-25(22,23)11-16(17)20/h4-7,14,16-17H,2-3,8-12H2,1H3
InChIKeyLSNHTTVTTYQCBL-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.12
Rot. Bonds5

About 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one

1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one (PubChem CID 110354433) has the molecular formula C18H24FNO4S and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one
PubChem CID110354433
Molecular FormulaC18H24FNO4S
Molecular Weight369.46 g/mol
Exact Mass369.14
IUPAC Name1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one
SMILESCCCC(CC(=O)N1CCOC2CS(=O)(=O)CC21)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO4S/c1-2-3-14(13-4-6-15(19)7-5-13)10-18(21)20-8-9-24-17-12-25(22,23)11-16(17)20/h4-7,14,16-17H,2-3,8-12H2,1H3
InChIKeyLSNHTTVTTYQCBL-UHFFFAOYSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one with MolForge

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Related Compounds

N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carboxamide
CID 110290084
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-phenoxypropan-1-one
CID 110290051
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-4-(2-methylphenyl)butan-1-one
CID 110629065
4-(3-chlorophenyl)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)butan-1-one
CID 110629070
2-(2,5-dichlorophenoxy)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)ethanone
CID 110308290
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
CID 110354469
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 110629035
3-(4-fluorophenyl)-1-(2,5,5-trimethylmorpholin-4-yl)pentan-1-one
CID 110353788
4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290112
(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110629009

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one (CID 110354433) is 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one is CCCC(CC(=O)N1CCOC2CS(=O)(=O)CC21)c1ccc(F)cc1.
What is the InChIKey of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one?
The InChIKey is LSNHTTVTTYQCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4S/c1-2-3-14(13-4-6-15(19)7-5-13)10-18(21)20-8-9-24-17-12-25(22,23)11-16(17)20/h4-7,14,16-17H,2-3,8-12H2,1H3.
What are the key properties of 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one?
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one has a molecular weight of 369.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 110354433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).