4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine

C18H22BFN2O4 — CID 171110213

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine
SMILESCOc1ccc2c(C=C(F)B3OC(C)(C)C(C)(C)O3)cc(OC)nc2n1
InChIInChI=1S/C18H22BFN2O4/c1-17(2)18(3,4)26-19(25-17)13(20)9-11-10-15(24-6)22-16-12(11)7-8-14(21-16)23-5/h7-10H,1-6H3
InChIKeyIFGMBXJBYOCZFN-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.59
Rot. Bonds4

About 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine (PubChem CID 171110213) has the molecular formula C18H22BFN2O4 and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine
PubChem CID171110213
Molecular FormulaC18H22BFN2O4
Molecular Weight360.19 g/mol
Exact Mass360.17
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine
SMILESCOc1ccc2c(C=C(F)B3OC(C)(C)C(C)(C)O3)cc(OC)nc2n1
InChIInChI=1S/C18H22BFN2O4/c1-17(2)18(3,4)26-19(25-17)13(20)9-11-10-15(24-6)22-16-12(11)7-8-14(21-16)23-5/h7-10H,1-6H3
InChIKeyIFGMBXJBYOCZFN-UHFFFAOYSA-N
XLogP3.59
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.59
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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine (CID 171110213) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine is COc1ccc2c(C=C(F)B3OC(C)(C)C(C)(C)O3)cc(OC)nc2n1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine?
The InChIKey is IFGMBXJBYOCZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O4/c1-17(2)18(3,4)26-19(25-17)13(20)9-11-10-15(24-6)22-16-12(11)7-8-14(21-16)23-5/h7-10H,1-6H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine has a molecular weight of 360.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine is sourced from PubChem (CID 171110213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).