dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate

C22H25BFNO6 — CID 168650275

IUPACdimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C=CC=C1
InChIInChI=1S/C22H25BFNO6/c1-21(2)22(3,4)31-23(30-21)16-13-14(10-11-17(16)24)25-12-8-7-9-15(19(26)28-5)18(25)20(27)29-6/h7-13H,1-6H3
InChIKeyBHVUOJLYMMDRQL-UHFFFAOYSA-N
MW429.25 g/mol
LogP2.61
Rot. Bonds4

About dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650275) has the molecular formula C22H25BFNO6 and a molecular weight of 429.25 g/mol. Its IUPAC name is dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650275
Molecular FormulaC22H25BFNO6
Molecular Weight429.25 g/mol
Exact Mass429.18
IUPAC Namedimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C=CC=C1
InChIInChI=1S/C22H25BFNO6/c1-21(2)22(3,4)31-23(30-21)16-13-14(10-11-17(16)24)25-12-8-7-9-15(19(26)28-5)18(25)20(27)29-6/h7-13H,1-6H3
InChIKeyBHVUOJLYMMDRQL-UHFFFAOYSA-N
XLogP2.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648572
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
CID 168650715
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168650275) is dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is BHVUOJLYMMDRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BFNO6/c1-21(2)22(3,4)31-23(30-21)16-13-14(10-11-17(16)24)25-12-8-7-9-15(19(26)28-5)18(25)20(27)29-6/h7-13H,1-6H3.
What are the key properties of dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 429.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).