1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine

C18H22BFN2O3S — CID 171109817

IUPAC1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
SMILESCC1(C)OB(C(F)=Cc2ncn3c2COC(c2cccs2)C3)OC1(C)C
InChIInChI=1S/C18H22BFN2O3S/c1-17(2)18(3,4)25-19(24-17)16(20)8-12-13-10-23-14(9-22(13)11-21-12)15-6-5-7-26-15/h5-8,11,14H,9-10H2,1-4H3
InChIKeyZQDGVULWSFFJNP-UHFFFAOYSA-N
MW376.26 g/mol
LogP4.16
Rot. Bonds3

About 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine

1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine (PubChem CID 171109817) has the molecular formula C18H22BFN2O3S and a molecular weight of 376.26 g/mol. Its IUPAC name is 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
PubChem CID171109817
Molecular FormulaC18H22BFN2O3S
Molecular Weight376.26 g/mol
Exact Mass376.14
IUPAC Name1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
SMILESCC1(C)OB(C(F)=Cc2ncn3c2COC(c2cccs2)C3)OC1(C)C
InChIInChI=1S/C18H22BFN2O3S/c1-17(2)18(3,4)25-19(24-17)16(20)8-12-13-10-23-14(9-22(13)11-21-12)15-6-5-7-26-15/h5-8,11,14H,9-10H2,1-4H3
InChIKeyZQDGVULWSFFJNP-UHFFFAOYSA-N
XLogP4.16
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The IUPAC name of 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine (CID 171109817) is 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine.
What is the SMILES notation for 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The canonical SMILES for 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine is CC1(C)OB(C(F)=Cc2ncn3c2COC(c2cccs2)C3)OC1(C)C.
What is the InChIKey of 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The InChIKey is ZQDGVULWSFFJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O3S/c1-17(2)18(3,4)25-19(24-17)16(20)8-12-13-10-23-14(9-22(13)11-21-12)15-6-5-7-26-15/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine has a molecular weight of 376.26 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6-thiophen-2-yl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine is sourced from PubChem (CID 171109817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).